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(3S)-hydroxy-(5Z)-dodecenoyl-CoA

PropertiesImage
MNX_IDMNXM164006 Image of MNXM164006
referencechebi:232686
formulaC33H52N7O18P3S
global charge-4
mol weight959.799
InChIKeyAYORDFMYYBNSBO-QCCSJADRSA-J
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b10-9-/t21-,22+,26+,27+,28-,32+/m0/s1
SMILESCCCCCC/C=C\C[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/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b10-9-/t21-,22+,26+,27+,28-,32+/m0/s1 Image of MNXM164006
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][C@@H:21]([CH2:16][C:24](=[O:43])[S:62][CH2:15][CH2:14][N:35]=[C:23]([CH2:12][CH2:13][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:18][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:17][C@@H:22]1[C@@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:26]([OH:44])[C@H:32]([N:40]2[CH:20]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:19][N:38]=[C:30]32)[O:56]1)[OH:45])[OH:46])[OH:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:232686
chebi:232686
AYORDFMYYBNSBO-QCCSJADRSA-J 		(3S)-hydroxy-(5Z)-dodecenoyl-CoA
(3S)-hydroxy-(5-cis)-dodecenoyl-CoA(4-)
(S)-3-OH-12:1(5Z)-CoA(4-)
(S,Z)-3-hydroxydodec-5-enoyl-CoA(4-)

metacyc.compound:CPD-19151
metacycM:CPD-19151
AYORDFMYYBNSBO-QCCSJADRSA-J 		(S)-3-hydroxy-(5Z)-dodecenoyl-CoA
(S)-3-hydroxy-12:1-Delta5-CoA
(S)-3-hydroxy-5-cis-dodecenoyl-CoA

seed.compound:cpd33003
seedM:cpd33003
AYORDFMYYBNSBO-QCCSJADRSA-J 		(S)-3-hydroxy-(5Z)-dodecenoyl-CoA
(S)-3-hydroxy-12:1-delta5-CoA
(S)-3-hydroxy-5-cis-dodecenoyl-CoA

vmhM:CE2597
vmhmetabolite:CE2597
AYORDFMYYBNSBO-QCCSJADRSA-J 		3(S)-3-hydroxydodecen-(5Z)-oyl-CoA
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-5-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy

lipidmaps:LMFA07050481
lipidmapsM:LMFA07050481
AYORDFMYYBNSBO-QCCSJADRSA-N 		3S-hydroxy-5Z-dodecenoyl-CoA
3S-hydroxy-5Z-dodecenoyl-CoA
CoA 12:1
O

seedM:M_cpd33003
vmhM:M_CE2597 		secondary/obsolete/fantasy identifier