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(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA

PropertiesImage
MNX_IDMNXM31216 Image of MNXM31216
referencehmdb:HMDB0012480
formulaC37H64N7O17P3S
global charge0
mol weight1003.94
InChIKeyXDRCVDXWYZRMDN-UHFFFAOYSA-N
InChIInChI=1S/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)
SMILESCC(C)CCCC(C)CCCC(C)C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)(O)O
MNX internals
InChI (mnx)InChI=1/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b14-13?/t24?,25?,26?,30?,31?,32?,36? Image of MNXM31216
SMILES (mnx)[CH3:1][CH:23]([CH3:2])[CH2:9][CH2:7][CH2:10][CH:24]([CH3:3])[CH2:11][CH2:8][CH2:12][CH:25]([CH3:4])[CH:13]=[CH:14][C:28](=[O:46])[S:65][CH2:18][CH2:17][N:39]=[C:27]([CH2:15][CH2:16][N:40]=[C:35]([CH:32]([C:37]([CH3:5])([CH3:6])[CH2:20][O:58][P:64]([OH:55])(=[O:56])[O:61][P:63]([OH:53])(=[O:54])[O:57][CH2:19][CH:26]1[CH:31]([O:60][P:62]([OH:50])([OH:51])=[O:52])[CH:30]([OH:47])[CH:36]([N:44]2[CH:22]=[N:43][C:29]3=[C:33]([NH2:38])[N:41]=[CH:21][N:42]=[C:34]32)[O:59]1)[OH:48])[OH:49])[OH: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:HMDB0012480
XDRCVDXWYZRMDN-UHFFFAOYSA-N 		(4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-CoA
(2E,4R,8R)-4,8,12-Trimethyl-tridecenoyl-coenzyme A
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-CoA
(4R,8R)-4,8,12-Trimethyl-trans-2-tridecenoyl-coenzyme A
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-CoA
(4R,8R,12)-Trimethyl-(2E)-tridecenoyl-coenzyme A
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

hmdb:HMDB12480 		secondary/obsolete/fantasy identifier