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trans-2-Enoyl-OPC6-CoA

MNXM165045 is deprecated and here replaced by MNXM1363919
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363919 Image of MNXM1363919
referencehmdb:HMDB0011121
formulaC37H58N7O18P3S
global charge0
mol weight1013.891
InChIKeyIEENEQSEOWXDQK-CFJMVVCHSA-N
InChIInChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23?,24-,26+,30?,31-,32-,36+/m0/s1
SMILESCC/C=C\C[C@@H]1C(=O)CCC1CCC/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/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23?,24-,26+,30?,31-,32-,36+/m0/s1 Image of MNXM1363919
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:7]\[CH2:11][C@H:24]1[CH:23]([CH2:10][CH2:8][CH2:6]/[CH:9]=[CH:12]/[C:28](=[O:47])[S:66][CH2:18][CH2:17][N:39]=[C:27]([CH2:15][CH2:16][N:40]=[C:35]([C@@H:32]([C:37]([CH3:2])([CH3:3])[CH2:20][O:59][P:65]([OH:56])(=[O:57])[O:62][P:64]([OH:54])(=[O:55])[O:58][CH2:19][C@@H:26]2[C@H:31]([O:61][P:63]([OH:51])([OH:52])=[O:53])[CH:30]([OH:48])[C@H:36]([N:44]3[CH:22]=[N:43][C:29]4=[C:33]([NH2:38])[N:41]=[CH:21][N:42]=[C:34]43)[O:60]2)[OH:49])[OH:50])[OH:46])[CH2:13][CH2:14][C:25]1=[O:45]
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:HMDB0011121
IEENEQSEOWXDQK-CFJMVVCHSA-N 		trans-2-Enoyl-OPC6-CoA
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-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)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB11121 		secondary/obsolete/fantasy identifier