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(3S)-citryl-CoA

MNXM1509 is deprecated and here replaced by MNXM1107835
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1107835 Image of MNXM1107835
referencechebi:57321
formulaC27H36N7O22P3S
global charge-6
mol weight935.601
InChIKeyIHVFHZGGMJDGGZ-VPXVXCNZSA-H
InChIInChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27+/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27+/m1/s1 Image of MNXM1107835
SMILES (mnx)[CH3:1][C:26]([CH3:2])([CH2:10][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:9][C@@H:13]1[C@@H:19]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:18]([OH:39])[C@H:24]([N:34]2[CH:12]=[N:33][C:17]3=[C:21]([NH2:28])[N:31]=[CH:11][N:32]=[C:22]32)[O:54]1)[C@H:20]([C:23](=[N:30][CH2:4][CH2:3][C:14](=[N:29][CH2:5][CH2:6][S:60][C:16]([CH2:8][C@@:27]([CH2:7][C:15](=[O:36])[OH:37])([C:25](=[O:42])[OH:43])[OH:44])=[O:38])[OH:35])[OH:41])[OH:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57321
chebi:57321
IHVFHZGGMJDGGZ-VPXVXCNZSA-H 		(3S)-citryl-CoA
(3S)-citryl-CoA(6-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

vmhM:3sccoa
vmhmetabolite:3sccoa
IHVFHZGGMJDGGZ-VPXVXCNZSA-N 		(3S)-Citryl-CoA

seed.compound:cpd00442
seedM:cpd00442
IHVFHZGGMJDGGZ-VPXVXCNZSA-H 		(3S)-Citryl-CoA
(3S)-citryl-CoA
citryl-CoA

metacyc.compound:3S-CITRYL-COA
metacycM:3S-CITRYL-COA
IHVFHZGGMJDGGZ-VPXVXCNZSA-H 		(3S)-citryl-CoA

CHEBI:15459
chebi:15459
IHVFHZGGMJDGGZ-VPXVXCNZSA-N 		(3S)-citryl-CoA
(3S)-Citryl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

chebi:10891
chebi:18572
chebi:216
seedM:M_cpd00442
vmhM:M_3sccoa 		secondary/obsolete/fantasy identifier