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cucurbitacin B

MNXM3953 is deprecated and here replaced by MNXM735349
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735349 Image of MNXM735349
referencechebi:3941
formulaC32H46O8
global charge0
mol weight558.712
InChIKeyIXQKXEUSCPEQRD-DKRGWESNSA-N
InChIInChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILESCC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
MNX internals
InChI (mnx)InChI=1/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 Image of MNXM735349
SMILES (mnx)[CH3:1][C:17](=[O:33])[O:40][C:27]([CH3:2])([CH3:3])/[CH:13]=[CH:12]/[C:23]([C@@:32]([CH3:9])([C@H:25]1[C@H:21]([OH:35])[CH2:15][C@@:29]2([CH3:6])[C@@H:22]3[CH2:11][CH:10]=[C:18]4[C@@H:19]([CH2:14][C@H:20]([OH:34])[C:26](=[O:38])[C:28]4([CH3:4])[CH3:5])[C@:31]3([CH3:8])[C:24](=[O:37])[CH2:16][C@:30]12[CH3:7])[OH:39])=[O:36]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-3296416
reactomeM:R-ALL-3296416
CHEBI:3941
chebi:3941
IXQKXEUSCPEQRD-DKRGWESNSA-N 		cucurbitacin B
(2S,4R,23E)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate
1,2-dihydro-alpha-elaterin
2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 25-acetate
2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanosta-5,23-dien-25-yl acetate

kegg.compound:C08794
keggC:C08794
IXQKXEUSCPEQRD-DKRGWESNSA-N 		Cucurbitacin B

lipidmaps:LMST01010104
lipidmapsM:LMST01010104
IXQKXEUSCPEQRD-DKRGWESNSA-N 		Cucurbitacin B
O8
ST 32:6

seed.compound:cpd05699
seedM:cpd05699
IXQKXEUSCPEQRD-DKRGWESNSA-N 		Cucurbitacin B
cucurbitacin B

metacyc.compound:CPD-5202
metacycM:CPD-5202
IXQKXEUSCPEQRD-DKRGWESNSA-N 		cucurbitacin B

keggC:M_C08794
seedM:M_cpd05699 		secondary/obsolete/fantasy identifier