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(12R)-hydroxy-(9Z)-octadecenoyl-CoA

PropertiesImage
MNX_IDMNXM147608 Image of MNXM147608
referencechebi:139559
formulaC39H64N7O18P3S
global charge-4
mol weight1043.961
InChIKeyBHVZCCKRRPYXCV-MGNVXPIMSA-J
InChIInChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(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/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=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/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(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/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 Image of MNXM147608
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:13][CH2:16][C@H:27]([CH2:17]/[CH:14]=[CH:11]\[CH2:9][CH2:7][CH2:8][CH2:10][CH2:12][CH2:15][CH2:18][C:30](=[O:49])[S:68][CH2:22][CH2:21][N:41]=[C:29]([CH2:19][CH2:20][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)9
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:139559
chebi:139559
BHVZCCKRRPYXCV-MGNVXPIMSA-J 		(12R)-hydroxy-(9Z)-octadecenoyl-CoA
(9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-)
ricinoleoyl-CoA(4-)

CHEBI:140153
chebi:140153
BHVZCCKRRPYXCV-MGNVXPIMSA-N 		(9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA
(9Z,12R)-12-hydroxyoctadec-9-enoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z,12R)-3-hydroxyoctadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
ricinoleoyl-CoA
ricinoleoyl-coenzyme A

SLM:000598083
slm:000598083
BHVZCCKRRPYXCV-MGNVXPIMSA-J 		12-hydroxy-(9Z)-octadecenoyl-CoA

seed.compound:cpd34904
seedM:cpd34904
BHVZCCKRRPYXCV-MGNVXPIMSA-J 		12-hydroxy-9-octadecenoyl-CoA
ricinoleoyl-CoA

metacyc.compound:CPD-15364
metacycM:CPD-15364
BHVZCCKRRPYXCV-MGNVXPIMSA-J 		ricinoleoyl-CoA
12-hydroxy-9-octadecenoyl-CoA

seedM:M_cpd34904 		secondary/obsolete/fantasy identifier