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(3S)-hydroxyoctadecanoyl-CoA

PropertiesImage
MNX_IDMNXM1103315 Image of MNXM1103315
referencechebi:87561
formulaC39H66N7O18P3S
global charge-4
mol weight1045.977
InChIKeyWZMAIEGYXCOYSH-SFKGBVSGSA-J
InChIInChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28+,32+,33+,34-,38+/m0/s1
SMILESCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28+,32+,33+,34-,38+/m0/s1 Image of MNXM1103315
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C@@H:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])[OH:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87561
chebi:87561
WZMAIEGYXCOYSH-SFKGBVSGSA-J 		(3S)-hydroxyoctadecanoyl-CoA
(3S)-3-hydroxyoctadecanoyl-CoA(4-)
(3S)-3-hydroxyoctadecanoyl-coenzyme A(4-)
(3S)-3-hydroxystearoyl-CoA(4-)
(3S)-3-hydroxystearoyl-coenzyme A(4-)

bigg.metabolite:3hodcoa
biggM:3hodcoa
vmhM:3hodcoa
vmhmetabolite:3hodcoa
WZMAIEGYXCOYSH-SFKGBVSGSA-J
WZMAIEGYXCOYSH-SFKGBVSGSA-N 		(S)-3-Hydroxyoctadecanoyl-CoA

seed.compound:cpd15204
seedM:cpd15204
WZMAIEGYXCOYSH-SFKGBVSGSA-J 		(S)-3-Hydroxyoctadecanoyl-CoA
(S)-3-hydroxy-stearoyl-CoA
3hodcoa

metacyc.compound:CPD0-2253
metacycM:CPD0-2253
WZMAIEGYXCOYSH-SFKGBVSGSA-J 		(S)-3-hydroxy-stearoyl-CoA
(S)-3-Hydroxyoctadecanoyl-CoA

CHEBI:50577
chebi:50577
WZMAIEGYXCOYSH-SFKGBVSGSA-N 		(S)-3-hydroxyoctadecanoyl-CoA
(S)-3-hydroxystearoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050159
lipidmapsM:LMFA07050159
WZMAIEGYXCOYSH-SFKGBVSGSA-N 		(S)-3-hydroxyoctadecanoyl-CoA
(S)-3-hydroxystearoyl-CoA
3S-hydroxyoctadecanoyl-CoA
CoA 18:0
O

biggM:M_3hodcoa
seedM:M_cpd15204
vmhM:M_3hodcoa 		secondary/obsolete/fantasy identifier