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

Feedback

Galanal A

	Properties	Image
MNX_ID	MNXM125829
reference	chebi:193435
formula	C₂₀H₃₀O₃
global charge	0
mol weight	318.457
InChIKey	UDKRLAJJSYRYRU-VYMYIBDJSA-N
InChI	InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1
SMILES	CC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)C[C@H](O)[C@]3(C=O)CC[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1
SMILES (mnx)	[CH3:1][C:18]1([CH3:2])[CH2:8][CH2:4][CH2:9][C@@:19]2([CH3:3])[C@H:15]1[CH2:7][CH2:10][C@:20]1([CH:13]=[O:22])[C@@H:16]2[CH2:6][CH:5]=[C:14]([CH:12]=[O:21])[CH2:11][C@@H:17]1[OH:23]

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:193435 chebi:193435 UDKRLAJJSYRYRU-VYMYIBDJSA-N	Galanal A (4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
hmdb:HMDB0035311 UDKRLAJJSYRYRU-UHFFFAOYSA-N	Galanal A 7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde 7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4aH,5H,6H,7H,8H,11H,11aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde
hmdb:HMDB35311	secondary/obsolete/fantasy identifier