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trans-2-Enoyl-OPC8-CoA

MNXM165048 is deprecated and here replaced by MNXM1363921
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363921 Image of MNXM1363921
referencehmdb:HMDB0011122
formulaC39H62N7O18P3S
global charge0
mol weight1041.945
InChIKeyWDBPMRZYBZCIQE-GQHYLMBESA-N
InChIInChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25?,26-,28+,32?,33-,34-,38+/m0/s1
SMILESCC/C=C\C[C@@H]1C(=O)CCC1CCCCC/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/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25?,26-,28+,32?,33-,34-,38+/m0/s1 Image of MNXM1363921
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:9]\[CH2:13][C@H:26]1[CH:25]([CH2:12][CH2:10][CH2:7][CH2:6][CH2:8]/[CH:11]=[CH:14]/[C:30](=[O:49])[S:68][CH2:20][CH2:19][N:41]=[C:29]([CH2:17][CH2:18][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:22][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:21][C@@H:28]2[C@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[CH:32]([OH:50])[C@H:38]([N:46]3[CH:24]=[N:45][C:31]4=[C:35]([NH2:40])[N:43]=[CH:23][N:44]=[C:36]43)[O:62]2)[OH:51])[OH:52])[OH:48])[CH2:15][CH2:16][C:27]1=[O:47]
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:HMDB0011122
WDBPMRZYBZCIQE-GQHYLMBESA-N 		trans-2-Enoyl-OPC8-CoA
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-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)-8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB11122 		secondary/obsolete/fantasy identifier