MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Sterebin B

	Properties	Image
MNX_ID	MNXM130913
reference	chebi:175525
formula	C₂₀H₃₂O₅
global charge	0
mol weight	352.471
InChIKey	BNOWPELKBYSHKU-GFZHNTIHSA-N
InChI	InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+/t14-,15-,16?,17+,19-,20+/m1/s1
SMILES	CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C

MNX internals

InChI (mnx)	InChI=1/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+/t14-,15-,16?,17+,19-,20+/m1/s1
SMILES (mnx)	[CH3:1][C:12](/[CH:8]=[CH:9]/[C@@H:14]1[C@@:19]2([CH3:5])[CH2:11][CH2:7][CH2:10][C:18]([CH3:3])([CH3:4])[CH:16]2[C@@H:15]([O:25][C:13]([CH3:2])=[O:22])[C@H:17]([OH:23])[C@@:20]1([CH3:6])[OH:24])=[O:21]

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
Identifier	Description
CHEBI:175525 chebi:175525 BNOWPELKBYSHKU-GFZHNTIHSA-N	Sterebin B [(1R,2S,3S,4R,4aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
hmdb:HMDB0035338 BNOWPELKBYSHKU-CMDGGOBGSA-N	Sterebin B 2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetic acid 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-1H-naphthalen-1-yl acetate
hmdb:HMDB35338	secondary/obsolete/fantasy identifier