PC-Compounds ::= {
{
id {
id cid 5280890
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
9,
12,
8,
37,
12,
40,
16,
54,
26,
60,
26,
8,
9,
11,
27,
10,
28,
13,
29,
12,
30,
31,
14,
32,
33,
34,
15,
35,
18,
36,
16,
38,
17,
39,
19,
41,
42,
20,
43,
21,
44,
45,
22,
46,
47,
23,
48,
49,
24,
50,
51,
25,
52,
53,
26,
55,
56,
57,
58,
59
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 10,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 3,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 17,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 9,
lbottom 35,
right 15,
rtop 38,
rbottom 16,
parity opposite,
type planar
},
planar {
left 14,
ltop 11,
lbottom 36,
right 18,
rtop 20,
rbottom 43,
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
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 103312, 10, -4 },
{ 71962, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 63301, 10, -4 },
{ 117341, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 68671, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 54641, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -262, 10, -2 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -38, 10, -2 },
{ -81, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ 81, 10, -2 },
{ 131, 10, -2 },
{ -81, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -462, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ -3025, 10, -3 },
{ -3025, 10, -3 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 81, 10, -2 },
{ -3025, 10, -3 },
{ -3025, 10, -3 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ -381, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
7,
8,
9,
12,
16
},
aid2 {
11,
2,
13,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 448, 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 6
},
{
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 4
},
{
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 12
},
{
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 '00000371F07838000000000000000000000000000000000000002400
00000000000000000000001A00000800000D14B08003020800000600880020D208000000002000
000808010000081014120021000250000580000C300388E0040E00000000000000000000000000
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 "(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-
1-enyl]tetrahydropyran-3-yl]hept-5-enoic 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 "(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-
1-enyl]-3-oxanyl]-5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(2R,3S,4S,6S)-4,
6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-
1-enyl]oxan-3-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(2R,3S,4S,6S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidany
loct-1-enyl]oxan-3-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-
1-enyl]tetrahydropyran-3-yl]hept-5-enoic 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/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20
(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,
1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XNRNNGPBEPRNAR-VTCRGFIFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "370.23553880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CC
CC(=O)O)O"
},
{
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 { 107, 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 "370.23553880"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}