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

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taraxerone

	Properties	Image
MNX_ID	MNXM109167
reference	chebi:67826
formula	C₃₀H₄₈O
global charge	0
mol weight	424.713
InChIKey	DBCAVZSSFGIHQZ-YLAYQGCQSA-N
InChI	InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
SMILES	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1

MNX internals

InChI (mnx)	InChI=1/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:17][CH2:18][C@:27]2([CH3:5])[CH2:13][CH:9]=[C:21]3[C@:29]4([CH3:7])[CH2:14][CH2:10][C@H:20]5[C:26]([CH3:3])([CH3:4])[C:24](=[O:31])[CH2:12][CH2:16][C@:28]5([CH3:6])[C@H:22]4[CH2:11][CH2:15][C@@:30]3([CH3:8])[C@@H:23]2[CH2:19]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:67826 chebi:67826 DBCAVZSSFGIHQZ-YLAYQGCQSA-N	taraxerone D-Friedoolean-14-en-3-one
hmdb:HMDB0258725 DBCAVZSSFGIHQZ-UHFFFAOYSA-N	Taraxerone 4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one 4,4,6a,8a,11,11,12b,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one