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3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA

PropertiesImage
MNX_IDMNXM9983 Image of MNXM9983
referencechebi:78357
formulaC34H48N7O19P3S
global charge-4
mol weight983.777
InChIKeyIWNWMTZIJPUDPV-MDQHZGBLSA-J
InChIInChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/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)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 Image of MNXM9983
SMILES (mnx)[CH3:1][C:33]([CH3:2])([CH2:15][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:14][C@@H:21]1[C@@H:27]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:26]([OH:46])[C@H:32]([N:41]2[CH:17]=[N:40][C:25]3=[C:29]([NH2:35])[N:38]=[CH:16][N:39]=[C:30]32)[O:58]1)[C@H:28]([C:31](=[N:37][CH2:11][CH2:9][C:23](=[N:36][CH2:12][CH2:13][S:64][C:24]([CH2:7][CH2:4][C@H:18]1[C@@H:19]2[CH2:5][CH2:6][C:22](=[O:43])[C@@:34]2([CH3:3])[CH2:10][CH2:8][C:20]1=[O:42])=[O:45])[OH:44])[OH:48])[OH:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:78357
chebi:78357
IWNWMTZIJPUDPV-MDQHZGBLSA-J 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)

kegg.compound:C20838
keggC:C20838
IWNWMTZIJPUDPV-MDQHZGBLSA-N 		3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA
HIP-CoA

SLM:000389889
slm:000389889
IWNWMTZIJPUDPV-MDQHZGBLSA-J 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA

metacyc.compound:CPD-13754
metacycM:CPD-13754
seed.compound:cpd24027
seedM:cpd24027
IWNWMTZIJPUDPV-MDQHZGBLSA-J 		3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA
HIP-CoA

CHEBI:79246
chebi:79246
IWNWMTZIJPUDPV-MDQHZGBLSA-N 		9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoA
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme A
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme A

keggC:M_C20838
seedM:M_cpd24027 		secondary/obsolete/fantasy identifier