PC-Compounds ::= {
{
id {
id cid 44457076
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
4,
9,
13,
18,
13,
20,
18,
20,
24,
24,
27,
55,
27,
10,
11,
13,
12,
16,
28,
14,
15,
29,
17,
21,
30,
31,
17,
32,
33,
20,
22,
34,
19,
35,
36,
37,
38,
19,
23,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
25,
26,
51,
52,
27,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 10,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 14,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 17,
bottom 21,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 3,
bottom 9,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 22,
bottom 20,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 19,
bottom 4,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 5,
bottom 15,
below 41,
parity any,
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
},
conformers {
{
x {
{ 43177, 10, -4 },
{ 57899, 10, -4 },
{ 6487, 10, -3 },
{ 45402, 10, -4 },
{ 74004, 10, -4 },
{ 82335, 10, -4 },
{ 117186, 10, -4 },
{ 108855, 10, -4 },
{ 46664, 10, -4 },
{ 37655, 10, -4 },
{ 47603, 10, -4 },
{ 28959, 10, -4 },
{ 55674, 10, -4 },
{ 39042, 10, -4 },
{ 56389, 10, -4 },
{ 3543, 10, -3 },
{ 29657, 10, -4 },
{ 51664, 10, -4 },
{ 41664, 10, -4 },
{ 65237, 10, -4 },
{ 2, 10, 0 },
{ 5633, 10, -3 },
{ 5389, 10, -3 },
{ 82553, 10, -4 },
{ 91321, 10, -4 },
{ 9987, 10, -3 },
{ 108637, 10, -4 },
{ 29996, 10, -4 },
{ 4787, 10, -3 },
{ 23803, 10, -4 },
{ 5878, 10, -3 },
{ 35436, 10, -4 },
{ 43394, 10, -4 },
{ 61762, 10, -4 },
{ 31564, 10, -4 },
{ 29844, 10, -4 },
{ 23491, 10, -4 },
{ 27963, 10, -4 },
{ 43044, 10, -4 },
{ 36078, 10, -4 },
{ 65329, 10, -4 },
{ 22755, 10, -4 },
{ 14446, 10, -4 },
{ 17246, 10, -4 },
{ 5013, 10, -3 },
{ 56294, 10, -4 },
{ 6253, 10, -3 },
{ 59934, 10, -4 },
{ 55269, 10, -4 },
{ 47845, 10, -4 },
{ 8744, 10, -3 },
{ 95409, 10, -4 },
{ 10375, 10, -3 },
{ 95782, 10, -4 },
{ 122622, 10, -4 }
},
y {
{ 4203, 10, -4 },
{ 111, 10, -2 },
{ -3207, 10, -4 },
{ 13953, 10, -4 },
{ -18275, 10, -4 },
{ -3089, 10, -4 },
{ -1233, 10, -3 },
{ -27516, 10, -4 },
{ -2988, 10, -4 },
{ 1351, 10, -4 },
{ -13362, 10, -4 },
{ -4383, 10, -4 },
{ 1351, 10, -4 },
{ -19296, 10, -4 },
{ -18668, 10, -4 },
{ 111, 10, -2 },
{ -14776, 10, -4 },
{ 18919, 10, -4 },
{ 18919, 10, -4 },
{ -13465, 10, -4 },
{ 59, 10, -4 },
{ -28668, 10, -4 },
{ 28668, 10, -4 },
{ -13087, 10, -4 },
{ -17897, 10, -4 },
{ -12709, 10, -4 },
{ -17518, 10, -4 },
{ 5039, 10, -4 },
{ -21858, 10, -4 },
{ -7826, 10, -4 },
{ -6561, 10, -4 },
{ -24339, 10, -4 },
{ -23712, 10, -4 },
{ -21762, 10, -4 },
{ 15948, 10, -4 },
{ 841, 10, -3 },
{ -14127, 10, -4 },
{ -2074, 10, -3 },
{ 24963, 10, -4 },
{ 21609, 10, -4 },
{ -19664, 10, -4 },
{ 5614, 10, -4 },
{ 2814, 10, -4 },
{ -5495, 10, -4 },
{ -28632, 10, -4 },
{ -34868, 10, -4 },
{ -28704, 10, -4 },
{ 27288, 10, -4 },
{ 34712, 10, -4 },
{ 30048, 10, -4 },
{ -22732, 10, -4 },
{ -22558, 10, -4 },
{ -7873, 10, -4 },
{ -8047, 10, -4 },
{ -15312, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
9,
10,
11,
12,
13,
15,
18,
20
},
aid2 {
1,
28,
29,
21,
31,
22,
23,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 623, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371E0783C000000000000000000000000000000000000003448
80000489000000900000001A00000C00000D44B080030208000006000800009008000000000000
00000001000000110012000000224000040000060001C3E0FC0E80000000000000008000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,1
5,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,1
5,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.
1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,1
5,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxidanylidene-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimeth
yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butan
oic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-keto-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,
15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)
21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,2
1)/t10-,11-,12+,13+,16?,17-,18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FIHJKUPKCHIPAT-VLEZZGQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "384.17841785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H28O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4
)C)OC(=O)CCC(=O)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 101, 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 "384.17841785"
}
},
count {
heavy-atom 27,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}