PC-Compounds ::= {
{
id {
id cid 71627304
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
10,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51
},
aid2 {
4,
7,
8,
9,
40,
43,
44,
45,
48,
43,
44,
50,
123,
52,
126,
52,
51,
124,
125,
14,
19,
53,
54,
21,
55,
56,
18,
20,
57,
58,
17,
22,
59,
60,
23,
61,
62,
24,
63,
64,
26,
65,
66,
25,
67,
68,
27,
69,
70,
28,
71,
72,
29,
73,
74,
30,
75,
76,
31,
77,
78,
32,
79,
80,
34,
81,
82,
33,
83,
84,
35,
85,
86,
39,
87,
88,
43,
89,
90,
44,
91,
92,
46,
93,
94,
35,
95,
96,
37,
38,
97,
98,
41,
99,
100,
42,
101,
102,
42,
103,
45,
48,
104,
47,
105,
106,
107,
108,
109,
110,
111,
112,
49,
113,
114,
115,
116,
117,
118,
119,
51,
120,
121,
52,
122
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 40,
above 2,
top 45,
bottom 48,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 50,
bottom 52,
below 122,
parity clockwise,
type tetrahedral
},
planar {
left 34,
ltop 27,
lbottom 95,
right 35,
rtop 29,
rbottom 96,
parity same,
type planar
},
planar {
left 39,
ltop 30,
lbottom 103,
right 42,
rtop 38,
rbottom 107,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 146613, 10, -4 },
{ 181254, 10, -4 },
{ 172594, 10, -4 },
{ 155273, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 189914, 10, -4 },
{ 163933, 10, -4 },
{ 163933, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 137953, 10, -4 },
{ 198574, 10, -4 },
{ 155273, 10, -4 },
{ 172594, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 207235, 10, -4 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 198574, 10, -4 },
{ 198574, 10, -4 },
{ 189914, 10, -4 },
{ 181254, 10, -4 },
{ 94651, 10, -4 },
{ 207235, 10, -4 },
{ 189914, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 215895, 10, -4 },
{ 207235, 10, -4 },
{ 85991, 10, -4 },
{ 215895, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 118512, 10, -4 },
{ 114526, 10, -4 },
{ 131413, 10, -4 },
{ 135398, 10, -4 },
{ 150598, 10, -4 },
{ 142628, 10, -4 },
{ 185239, 10, -4 },
{ 177269, 10, -4 },
{ 168608, 10, -4 },
{ 176579, 10, -4 },
{ 151288, 10, -4 },
{ 159258, 10, -4 },
{ 122753, 10, -4 },
{ 126738, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 127172, 10, -4 },
{ 123187, 10, -4 },
{ 185929, 10, -4 },
{ 193899, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 140073, 10, -4 },
{ 144058, 10, -4 },
{ 20256, 10, -3 },
{ 194589, 10, -4 },
{ 151288, 10, -4 },
{ 159258, 10, -4 },
{ 168608, 10, -4 },
{ 176579, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 203249, 10, -4 },
{ 21122, 10, -3 },
{ 132583, 10, -4 },
{ 146613, 10, -4 },
{ 20468, 10, -3 },
{ 200695, 10, -4 },
{ 192469, 10, -4 },
{ 196454, 10, -4 },
{ 183808, 10, -4 },
{ 187794, 10, -4 },
{ 181254, 10, -4 },
{ 100021, 10, -4 },
{ 21334, 10, -3 },
{ 209355, 10, -4 },
{ 195284, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 218995, 10, -4 },
{ 221264, 10, -4 },
{ 212795, 10, -4 },
{ 201129, 10, -4 },
{ 205114, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 212795, 10, -4 },
{ 221264, 10, -4 },
{ 218995, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 48059, 10, -4 },
{ 66771, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ 69, 10, -2 },
{ -331, 10, -2 },
{ -1944, 10, -3 },
{ -3676, 10, -3 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ -431, 10, -2 },
{ 319, 10, -2 },
{ 369, 10, -2 },
{ -231, 10, -2 },
{ 669, 10, -2 },
{ 619, 10, -2 },
{ -281, 10, -2 },
{ 219, 10, -2 },
{ -281, 10, -2 },
{ 469, 10, -2 },
{ 619, 10, -2 },
{ 669, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 169, 10, -2 },
{ 519, 10, -2 },
{ 669, 10, -2 },
{ 619, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 69, 10, -2 },
{ 619, 10, -2 },
{ 619, 10, -2 },
{ 669, 10, -2 },
{ -431, 10, -2 },
{ -531, 10, -2 },
{ -381, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -581, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ 19, 10, -2 },
{ -131, 10, -2 },
{ 669, 10, -2 },
{ -681, 10, -2 },
{ -281, 10, -2 },
{ -731, 10, -2 },
{ -281, 10, -2 },
{ -331, 10, -2 },
{ -281, 10, -2 },
{ 37726, 10, -4 },
{ 30823, 10, -4 },
{ 31074, 10, -4 },
{ 37977, 10, -4 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ 7165, 10, -3 },
{ 7165, 10, -3 },
{ 5715, 10, -3 },
{ 5715, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ 16074, 10, -4 },
{ 22977, 10, -4 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ 52726, 10, -4 },
{ 45823, 10, -4 },
{ 5715, 10, -3 },
{ 5715, 10, -3 },
{ 7165, 10, -3 },
{ 7165, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ 22726, 10, -4 },
{ 15823, 10, -4 },
{ 46074, 10, -4 },
{ 52977, 10, -4 },
{ 7165, 10, -3 },
{ 7165, 10, -3 },
{ 5715, 10, -3 },
{ 5715, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ 1074, 10, -4 },
{ 7977, 10, -4 },
{ 5715, 10, -3 },
{ 5715, 10, -3 },
{ 65, 10, -1 },
{ 731, 10, -2 },
{ -44177, 10, -4 },
{ -37274, 10, -4 },
{ -52023, 10, -4 },
{ -58926, 10, -4 },
{ -37023, 10, -4 },
{ -43926, 10, -4 },
{ -169, 10, -2 },
{ -2, 10, 0 },
{ -59177, 10, -4 },
{ -52274, 10, -4 },
{ -25, 10, -1 },
{ -7274, 10, -4 },
{ -14177, 10, -4 },
{ 61531, 10, -4 },
{ 7, 10, 0 },
{ 72269, 10, -4 },
{ -67023, 10, -4 },
{ -73926, 10, -4 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -78469, 10, -4 },
{ -762, 10, -2 },
{ -67731, 10, -4 },
{ -2335, 10, -3 },
{ -2335, 10, -3 },
{ -362, 10, -2 },
{ -1407, 10, -3 },
{ -462, 10, -2 },
{ -462, 10, -2 },
{ -3, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
40,
51
},
aid2 {
2,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 989, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 40
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07E3C020000000000000000000000000000000000000000
00000000000000000000001E0010082000083CE18006020800400710884020D208800000002000
0008088180000803001600010002400005B0000A000388C8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc
tadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[hydroxy-[(2S)-2-[(Z)-1-oxohexadec-9-enoxy]
-3-[(Z)-1-oxooctadec-9-enoxy]propoxy]phosphoryl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-
9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc
tadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-o
ctadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-oc
tadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25
-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28
-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,
44,45)(H,46,47)/b16-14-,18-17-/t36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JSCZUPSIMWRJHP-GQDDDYKMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 91, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "759.50503455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C40H74NO10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "760.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CC
CCCCCC=CCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)
O)N)OC(=O)CCCCCCC/C=C\CCCCCC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 172, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "759.50503455"
}
},
count {
heavy-atom 52,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}