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

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carnosate

MNXM103532 is deprecated and here replaced by MNXM726161
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM726161
reference	chebi:138943
formula	C₂₀H₂₇O₄
global charge	-1
mol weight	331.432
InChIKey	QRYRORQUOLYVBU-VBKZILBWSA-M
InChI	InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1
SMILES	CC(C)C1=CC2=C(C(O)=C1O)[C@@]1(C(=O)[O-])CCCC(C)(C)[C@@H]1CC2

MNX internals

InChI (mnx)	InChI=1/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
SMILES (mnx)	[CH3:1][CH:11]([CH3:2])[C:13]1=[C:16]([OH:21])[C:17]([OH:22])=[C:15]2[C:12](=[CH:10]1)[CH2:6][CH2:7][C@H:14]1[C:19]([CH3:3])([CH3:4])[CH2:8][CH2:5][CH2:9][C@@:20]12[C:18](=[O:23])[OH:24]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:138943 chebi:138943 QRYRORQUOLYVBU-VBKZILBWSA-M	carnosate 11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oate 11,12-dihydroxyabieta-8,11,13-trien-20-oate
seed.compound:cpd34693 seedM:cpd34693 QRYRORQUOLYVBU-VBKZILBWSA-M	11,12-dihydroxyabieta-8,11,13-trien-20-oate Salvin carnosate carnosic acid
kegg.compound:C21818 keggC:C21818 QRYRORQUOLYVBU-VBKZILBWSA-N	Carnosic acid 11,12-Dihydroxyabieta-8,11,13-trien-20-oic acid Salvin
metacyc.compound:CPD-18103 metacycM:CPD-18103 QRYRORQUOLYVBU-VBKZILBWSA-M	carnosate 11,12-dihydroxyabieta-8,11,13-trien-20-oate Salvin carnosic acid
CHEBI:65585 chebi:65585 QRYRORQUOLYVBU-VBKZILBWSA-N	carnosic acid (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid 11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid 11,12-dihydroxyabieta-8,11,13-trien-20-oic acid Salvin
keggC:M_C21818 seedM:M_cpd34693	secondary/obsolete/fantasy identifier