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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](n2cnc3c(N)ncnc32)[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)[CH2:1]([C:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:10]/[CH:19]=[CH:17]\[CH2:18][CH:20]([CH2:11][CH2:16][CH2:15][CH2:14][CH2:13][CH3:12])[CH3:21])=[CH2:9])[CH2:29][CH2:28][CH2:30][C:31](=[CH2:32])[CH2:34][CH2:33][CH2:35][C:37](=[CH2:36])[N:42]([N:40]([CH2:38][NH:44][O:51]([NH:45][O:52]([NH:46][O:53][C@@H:25]1[CH2:23][CH:22]([O:59]2[O:60]3=[O:62]([O:64]=[O:61]2)[PH:65]([SH:68])=[P:67][P:66]=[O:63]3)[C@@H:24]([CH3:27])[C@H:26]1[O:54][O:57]([OH:55])([OH:56])=[O:58])(=[O:49])[OH:50])(=[O:47])[OH:48])([CH3:39])[NH2:41])[NH2:43]
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