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

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Arabsin

	Properties	Image
MNX_ID	MNXM119275
reference	chebi:174506
formula	C₁₅H₂₂O₄
global charge	0
mol weight	266.337
InChIKey	SCHUPVUUEKIZGP-UHFFFAOYSA-N
InChI	InChI=1S/C15H22O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h7-8,10-13,17H,4-6H2,1-3H3
SMILES	CC1C(=O)OC2C1C(O)CC1(C)CCC(=O)C(C)C21

MNX internals

InChI (mnx)	InChI=1/C15H22O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h7-8,10-13,17H,4-6H2,1-3H3/t7?,8?,10?,11?,12?,13?,15?
SMILES (mnx)	[CH3:1][CH:7]1[C:9](=[O:16])[CH2:4][CH2:5][C:15]2([CH3:3])[CH2:6][CH:10]([OH:17])[CH:11]3[CH:8]([CH3:2])[C:14](=[O:18])[O:19][CH:13]3[CH:12]12

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:174506 chebi:174506 SCHUPVUUEKIZGP-UHFFFAOYSA-N	Arabsin 4-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzouran-2,8-dione
hmdb:HMDB0036151 SCHUPVUUEKIZGP-UHFFFAOYSA-N	Arabsin 4-hydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2,8-dione 4-hydroxy-3,5a,9-trimethyl-octahydro-3H-naphtho[1,2-b]furan-2,8-dione [3R-(3alpha,3Abeta,5aalpha,6alpha,9beta,9abeta,9balpha)]-octahydro-6-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione
hmdb:HMDB36151	secondary/obsolete/fantasy identifier