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

Feedback

Piperalol

	Properties	Image
MNX_ID	MNXM129708
reference	chebi:174341
formula	C₁₅H₂₄O₃
global charge	0
mol weight	252.354
InChIKey	MABZIKXHSLOMDZ-OMRNGCIESA-N
InChI	InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
SMILES	C[C@H]1C=C(C=O)[C@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21

MNX internals

InChI (mnx)	InChI=1/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
SMILES (mnx)	[CH3:1][C@H:9]1[CH:4]=[C:10]([CH:7]=[O:16])[C@H:13]([CH2:8][OH:17])[C@@H:14]([OH:18])[C@@H:12]2[CH2:6][C:15]([CH3:2])([CH3:3])[CH2:5][C@H:11]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:174341 chebi:174341 MABZIKXHSLOMDZ-OMRNGCIESA-N	Piperalol (3aR,4S,5R,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
hmdb:HMDB0035767 MABZIKXHSLOMDZ-UHFFFAOYSA-N	Piperalol 4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde 4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde 8,14-Dihydroxy-4(6)-lactaren-5-al
hmdb:HMDB35767	secondary/obsolete/fantasy identifier