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

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Auxin b

	Properties	Image
MNX_ID	MNXM119538
reference	chebi:171925
formula	C₁₈H₃₀O₄
global charge	0
mol weight	310.434
InChIKey	MQETZQLZTJUQHR-UHFFFAOYSA-N
InChI	InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
SMILES	CCC(C)C1C=C(C(O)CC(=O)CC(=O)O)C(C(C)CC)C1

MNX internals

InChI (mnx)	InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)/t11?,12?,13?,15?,17?
SMILES (mnx)	[CH3:1][CH2:5][CH:11]([CH3:3])[CH:13]1[CH2:7][CH:15]([CH:12]([CH3:4])[CH2:6][CH3:2])[C:16]([CH:17]([CH2:9][C:14]([CH2:10][C:18](=[O:21])[OH:22])=[O:19])[OH:20])=[CH:8]1

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:171925 chebi:171925 MQETZQLZTJUQHR-UHFFFAOYSA-N	Auxin b 5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acid
hmdb:HMDB0038484 MQETZQLZTJUQHR-UHFFFAOYSA-N	Auxin b 5-[3,5-Bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoate 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid 5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid
hmdb:HMDB38484	secondary/obsolete/fantasy identifier