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oleanolate

PropertiesImage
MNX_IDMNXM20060 Image of MNXM20060
referencechebi:82828
formulaC30H47O3
global charge-1
mol weight455.703
InChIKeyMIJYXULNPSFWEK-GTOFXWBISA-M
InChIInChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILESCC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 Image of MNXM20060
SMILES (mnx)[CH3:1][C:25]1([CH3:2])[CH2:14][CH2:16][C@:30]2([C:24](=[O:32])[OH:33])[CH2:17][CH2:15][C@:28]3([CH3:6])[C:19](=[CH:8][CH2:9][C@@H:22]4[C@@:27]5([CH3:5])[CH2:12][CH2:11][C@H:23]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:21]5[CH2:10][CH2:13][C@:29]43[CH3:7])[C@@H:20]2[CH2:18]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)18
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:82828
chebi:82828
MIJYXULNPSFWEK-GTOFXWBISA-M 		oleanolate
3beta-hydroxyolean-12-en-28-oate

seed.compound:cpd17382
seedM:cpd17382
MIJYXULNPSFWEK-GTOFXWBISA-M 		Caryophyllin
3-beta-Hydroxyolean-12-en-28-oic acid
3beta-Hydroxyolean-12-en-28-oic acid
3beta-hydroxyolean-12-en-28-oate
3beta-hydroxyolean-12-en-28-oic acid
Astrantiagenin C
Oleanolic acid
caryophyllin
oleanic acid
oleanolate
oleanolic acid
oleonolic acid
hmdb:HMDB0002364
MIJYXULNPSFWEK-GTOFXWBISA-N 		Oleanolic acid
(+)-Oleanolic acid
(3-beta)-3-Hydroxyolean-12-en-28-oate
(3-beta)-3-Hydroxyolean-12-en-28-oic acid
(3.beta.)-3-beta-hydroxy-olean-12-en-28-oate
(3.beta.)-3-beta-hydroxy-olean-12-en-28-oic acid
(3.beta.)-3-hydroxy-olean-12-en-28-oate
(3.beta.)-3-hydroxy-olean-12-en-28-oic acid
(3beta)-3-Hydroxyolean-12-en-28-oic acid
(4AS,5S,6as,6BR,8R,8ar,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
3-beta-Hydroxyolean-12-en-28-oate
3-beta-Hydroxyolean-12-en-28-oic acid
3.beta.-hydroxy-olean-12-en-28-oate
3.beta.-hydroxy-olean-12-en-28-oic acid
3b-Hydroxyolean-12-en-28-Oate
3b-Hydroxyolean-12-en-28-Oic acid
3beta-Hydroxy-olean-12-en-28-oate
3beta-Hydroxy-olean-12-en-28-oic acid
3beta-Hydroxyolean-12-en-28-Oate
3beta-Hydroxyolean-12-en-28-Oic acid
3beta-hydroxyolean-12-en-28-Oate
3beta-hydroxyolean-12-en-28-Oic acid
Astrantiagenin C
Caryophyllin
Giganteumgenin C
Gledigenin 1
Hederins
OA
Oleanane triterpenes
Oleanate
Oleanic acid
Oleanol
Oleanolate
Oleonolic acid
Triterpenes, oleanane
Virgaureagenin b
oleanolic acid

kegg.compound:C17148
keggC:C17148
MIJYXULNPSFWEK-GTOFXWBISA-N 		Oleanolic acid
3beta-Hydroxyolean-12-en-28-oic acid
Astrantiagenin C
Caryophyllin
Oleanolate

metacyc.compound:CPD-9459
metacycM:CPD-9459
MIJYXULNPSFWEK-GTOFXWBISA-M 		oleanolate
3beta-hydroxyolean-12-en-28-oate
3beta-hydroxyolean-12-en-28-oic acid
caryophyllin
oleanic acid
oleanolic acid
oleonolic acid

CHEBI:37659
chebi:37659
MIJYXULNPSFWEK-GTOFXWBISA-N 		oleanolic acid
3beta-Hydroxyolean-12-en-28-oic acid
3beta-hydroxyolean-12-en-28-oic acid
Astrantiagenin C
Caryophyllin
Giganteumgenin C
Oleanic acid
Virgaureagenin B

lipidmaps:LMPR0106150004
lipidmapsM:LMPR0106150004
MIJYXULNPSFWEK-GTOFXWBISA-N 		oleanolic acid
3beta-hydroxyolean-12-en-28-oic acid
Astrantiagenin C
Caryophyllin
Giganteumgenin C
Oleanic acid
Virgaureagenin B

hmdb:HMDB02364
keggC:M_C17148
seedM:M_cpd17382 		secondary/obsolete/fantasy identifier