PC-Compounds ::= {
{
id {
id cid 643961
},
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,
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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,
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99,
100,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
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113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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c,
c,
c,
c,
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c,
c,
c,
h,
h,
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h,
h,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
15,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63
},
aid2 {
4,
10,
11,
16,
5,
12,
13,
17,
6,
14,
15,
18,
23,
24,
25,
26,
70,
27,
71,
28,
72,
29,
73,
74,
75,
76,
77,
30,
47,
31,
57,
47,
57,
26,
27,
64,
26,
28,
65,
27,
28,
66,
67,
68,
69,
30,
78,
79,
31,
80,
81,
82,
33,
34,
83,
84,
35,
85,
86,
37,
87,
88,
40,
89,
90,
38,
39,
91,
92,
41,
93,
94,
42,
95,
96,
43,
97,
98,
46,
99,
100,
44,
103,
104,
45,
101,
102,
49,
105,
106,
48,
107,
108,
50,
111,
112,
51,
109,
110,
48,
115,
116,
52,
113,
114,
53,
117,
118,
54,
119,
120,
56,
121,
122,
55,
123,
124,
58,
125,
126,
57,
127,
128,
59,
129,
130,
60,
131,
132,
61,
133,
134,
62,
135,
136,
63,
137,
138,
139,
140,
141,
142,
143,
144
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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double,
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,
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
}
},
stereo {
tetrahedral {
center 24,
above 5,
top 28,
bottom 26,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 27,
bottom 28,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 23,
bottom 24,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 23,
bottom 25,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 19,
top 29,
bottom 31,
below 80,
parity clockwise,
type tetrahedral
}
},
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,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144
},
conformers {
{
x {
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{ 155273, 10, -4 },
{ 149073, 10, -4 },
{ 244976, 10, -4 },
{ 247245, 10, -4 },
{ 238776, 10, -4 }
},
y {
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{ -3095, 10, -3 },
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{ 1405, 10, -3 },
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{ -2595, 10, -3 },
{ 405, 10, -3 },
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{ -95, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
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{ -3095, 10, -3 },
{ 7905, 10, -3 },
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{ -3095, 10, -3 },
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{ 50127, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
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{ 20127, 10, -4 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ 64876, 10, -4 },
{ 57973, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
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{ 5127, 10, -4 },
{ 58224, 10, -4 },
{ 65127, 10, -4 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ 4876, 10, -4 },
{ -2027, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
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{ 72973, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
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{ 80127, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ 94876, 10, -4 },
{ 87973, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ 88224, 10, -4 },
{ 95127, 10, -4 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ 10405, 10, -3 },
{ 11025, 10, -3 },
{ 10405, 10, -3 },
{ -31319, 10, -4 },
{ -2285, 10, -3 },
{ -20581, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
24,
25,
26,
27,
30
},
aid2 {
5,
6,
7,
8,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 131, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 19
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 42
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3E030000000000000000000000000000000000003000
00000000000000000000001A00000820000814A080020208000007100840009008800000000000
00000001000000011012000000024000050000030001C8E8A48000000000000000000200001000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-tr
ihydroxy-3,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexadecanoic acid
[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl
]oxyphosphoryl]oxy-2-(1-oxohexadecoxy)propyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3
S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyph
osphoryl]oxypropyl] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-tr
ihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2R,3S,5R,6R)-2,4,6-t
ris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl]
hexadecanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "palmitic acid
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphos
phonooxy-cyclohexoxy]phosphoryl]oxy-propyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27
-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(
53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41
,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,
40+,41?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZMPYXSDDZXMAI-OHKKONBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "970.45849134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H81O19P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "971.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)
O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C
@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 303, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "970.45849134"
}
},
count {
heavy-atom 63,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}