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(3S)-hydroxy-(9Z-octadecenoyl)-CoA

MNXM149457 is deprecated and here replaced by MNXM1101975
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101975 Image of MNXM1101975
referencechebi:87687
formulaC39H64N7O18P3S
global charge-4
mol weight1043.961
InChIKeyLHAYYTCFPMUQNR-DFXYPYGHSA-J
InChIInChI=1S/C39H68N7O18P3S/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/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1
SMILESCCCCCCCC/C=C\CCCCC[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/C39H68N7O18P3S/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/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 Image of MNXM1101975
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH: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)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87687
chebi:87687
LHAYYTCFPMUQNR-DFXYPYGHSA-J 		(3S)-hydroxy-(9Z-octadecenoyl)-CoA
(3S)-3-hydroxyoleoyl-CoA(4-)
(3S)-3-hydroxyoleoyl-coenzyme A(4-)
(3S,9Z)-3-hydroxyoctadec-9-enoyl-CoA(4-)
(3S,9Z)-3-hydroxyoctadec-9-enoyl-coenzyme A(4-)

CHEBI:87781
chebi:87781
LHAYYTCFPMUQNR-DFXYPYGHSA-N 		(3S)-3-hydroxyoleoyl-CoA
(3S)-3-hydroxyoleoyl-coenzyme A
(3S,9Z)-3-hydroxyoctadec-9-enoyl-CoA
(3S,9Z)-3-hydroxyoctadec-9-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S,9Z)-3-hydroxyoctadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

bigg.metabolite:HC10857
biggM:HC10857
vmhM:HC10857
vmhmetabolite:HC10857
LHAYYTCFPMUQNR-DFXYPYGHSA-J 		(S)-3-Hydroxyoleyleoyl Coenzyme A

metacyc.compound:CPD-19171
metacycM:CPD-19171
LHAYYTCFPMUQNR-DFXYPYGHSA-J 		(S)-3-hydroxy-(9Z)-octadecenoyl-CoA
(S)-3-hydroxy-18:1-Delta9-CoA
(S)-3-hydroxy-9-cis-octadecenoyl-CoA

seed.compound:cpd34075
seedM:cpd34075
LHAYYTCFPMUQNR-DFXYPYGHSA-J 		(S)-3-hydroxy-(9Z)-octadecenoyl-CoA
(S)-3-hydroxy-18:1-delta9-CoA
(S)-3-hydroxy-9-cis-octadecenoyl-CoA

lipidmaps:LMFA07050415
lipidmapsM:LMFA07050415
LHAYYTCFPMUQNR-DFXYPYGHSA-N 		3S-hydroxyoleoyl-CoA
3S-hydroxy-9Z-octadecenoyl-CoA
CoA 18:1
O

biggM:M_HC10857
seedM:M_cpd34075
vmhM:M_HC10857 		secondary/obsolete/fantasy identifier