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trans-2-Enoyl-OPC4-CoA

MNXM165042 is deprecated and here replaced by MNXM1363917
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363917 Image of MNXM1363917
referencehmdb:HMDB0011120
formulaC35H54N7O18P3S
global charge0
mol weight985.837
InChIKeyQSAQFDYWYNLXEC-XIFSABRGSA-N
InChIInChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21?,22-,24+,28?,29-,30-,34+/m0/s1
SMILESCC/C=C\C[C@@H]1C(=O)CCC1C/C=C/C(=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=C(N)N=CN=C32)C(O)[C@H]1OP(=O)(O)O
MNX internals
InChI (mnx)InChI=1/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21?,22-,24+,28?,29-,30-,34+/m0/s1 Image of MNXM1363917
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:9][C@H:22]1[CH:21]([CH2:8]/[CH:7]=[CH:10]/[C:26](=[O:45])[S:64][CH2:16][CH2:15][N:37]=[C:25]([CH2:13][CH2:14][N:38]=[C:33]([C@@H:30]([C:35]([CH3:2])([CH3:3])[CH2:18][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:17][C@@H:24]2[C@H:29]([O:59][P:61]([OH:49])([OH:50])=[O:51])[CH:28]([OH:46])[C@H:34]([N:42]3[CH:20]=[N:41][C:27]4=[C:31]([NH2:36])[N:39]=[CH:19][N:40]=[C:32]43)[O:58]2)[OH:47])[OH:48])[OH:44])[CH2:11][CH2:12][C:23]1=[O:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0011120
QSAQFDYWYNLXEC-XIFSABRGSA-N 		trans-2-Enoyl-OPC4-CoA
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-4-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB11120 		secondary/obsolete/fantasy identifier