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pristanoyl-CoA

MNXM4346 is deprecated and here replaced by MNXM1363884
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363884 Image of MNXM1363884
referencechebi:77250
formulaC40H68N7O17P3S
global charge-4
mol weight1044.005
InChIKeyXYJPSQPVCBNZHT-TUKYSRJDSA-J
InChIInChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1
SMILESCC(C)CCCC(C)CCCC(C)CCCC(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=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 Image of MNXM1363884
SMILES (mnx)[CH3:1][CH:25]([CH3:2])[CH2:11][CH2:8][CH2:12][CH:26]([CH3:3])[CH2:13][CH2:9][CH2:14][CH:27]([CH3:4])[CH2:15][CH2:10][CH2:16][CH:28]([CH3:5])[C:39](=[O:52])[S:68][CH2:20][CH2:19][N:42]=[C:30]([CH2:17][CH2:18][N:43]=[C:37]([C@@H:34]([C:40]([CH3:6])([CH3:7])[CH2:22][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:21][C@@H:29]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:49])[C@H:38]([N:47]2[CH:24]=[N:46][C:31]3=[C:35]([NH2:41])[N:44]=[CH:23][N:45]=[C:36]32)[O:62]1)[OH:50])[OH:51])[OH:48]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77250
chebi:77250
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		pristanoyl-CoA
pristanoyl-CoA(4-)
pristanoyl-coenzyme A(4-)

seed.compound:cpd33391
seedM:cpd33391
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		2,6,10,14-tetramethylpentadecanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-coenzyme A
pristanoyl-CoA
pristanoyl-coenzyme A

sabiork.compound:27783
sabiorkM:27783
XYJPSQPVCBNZHT-TUKYSRJDSA-N 		Pristanoyl-CoA
hmdb:HMDB0002057
XYJPSQPVCBNZHT-TUKYSRJDSA-N 		Pristanoyl-CoA
2,6,10,14-Tetramethylpentadecanoyl-CoA
2,6,10,14-Tetramethylpentadecanoyl-coenzyme A
3-Oxopristanoyl-CoA
3-Oxopristanoyl-coenzyme A
Pristanol-CoA
Pristanol-coenzyme A
Pristanoyl CoA
Pristanoyl coenzyme A
Pristanoyl-coenzyme A
pristanoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10,14-tetramethylpentadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:pristcoa
biggM:pristcoa
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		Pristanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-CoA

vmhM:pristcoa
vmhmetabolite:pristcoa
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		pristanoyl coa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

SLM:000389833
slm:000389833
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		pristanoyl-CoA

reactome:R-ALL-389569
reactomeM:R-ALL-389569
CHEBI:51341
chebi:51341
XYJPSQPVCBNZHT-TUKYSRJDSA-N 		pristanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-coenzyme A
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
pristanoyl-coenzyme A

metacyc.compound:CPD-14675
metacycM:CPD-14675
XYJPSQPVCBNZHT-TUKYSRJDSA-J 		pristanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-CoA
2,6,10,14-tetramethylpentadecanoyl-coenzyme A
pristanoyl-coenzyme A

hmdb:HMDB02057
biggM:M_pristcoa
seedM:M_cpd33391
vmhM:M_pristcoa 		secondary/obsolete/fantasy identifier