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3(S)-Hydroxy-13-Cis-Eicosenoyl Coenzyme A

MNXM164331 is deprecated and here replaced by MNXM1370947
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1370947 Image of MNXM1370947
referencebiggM:M00702
formulaC41H68N7O18P3S
global charge-4
mol weight1072.015
InChIKeyMNTYKYKLBOOZFS-LRZFLKDSSA-J
InChIInChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t29-,30+,34+,35+,36-,40+/m0/s1
SMILESCCCCCC/C=C\CCCCCCCCC[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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b10-9-/t29-,30+,34+,35+,36-,40+/m0/s1 Image of MNXM1370947
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:29]([CH2:24][C:32](=[O:51])[S:70][CH2:23][CH2:22][N:43]=[C:31]([CH2:20][CH2:21][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][C@@H:30]1[C@@H:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:34]([OH:52])[C@H:40]([N:48]2[CH:28]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:27][N:46]=[C:38]32)[O:64]1)[OH:53])[OH:54])[OH:50])[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:M00702
biggM:M00702
MNTYKYKLBOOZFS-LRZFLKDSSA-J 		3(S)-Hydroxy-13-Cis-Eicosenoyl Coenzyme A
hmdb:HMDB0062201
MNTYKYKLBOOZFS-LRZFLKDSSA-N 		(3S,13Z)-3-Hydroxyicosenoyl-CoA
(3S,13Z)-3-Hydroxyeicosenoyl-CoA
(3S,13Z)-3-Hydroxyeicosenoyl-coenzyme A
(3S,13Z)-3-Hydroxyicosenoyl-coenzyme A
3(S)-Hydroxy-13-cis-eicosenoyl-CoA
3(S)-Hydroxy-13-cis-eicosenoyl-coenzyme A
3(S)-Hydroxy-13-cis-icosenoyl-CoA
3(S)-Hydroxy-13-cis-icosenoyl-coenzyme A
3S-Hydroxy-13Z-eicosenoyl-CoA
3S-Hydroxy-13Z-eicosenoyl-coenzyme A
3S-Hydroxy-13Z-icosenoyl-CoA
3S-Hydroxy-13Z-icosenoyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxyicos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S,13Z)-3-hydroxyicos-13-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB62201
biggM:M_M00702 		secondary/obsolete/fantasy identifier