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betulin

MNXM44216 is deprecated and here replaced by MNXM736192
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM736192 Image of MNXM736192
referencechebi:3086
formulaC30H50O2
global charge0
mol weight442.728
InChIKeyFVWJYYTZTCVBKE-ROUWMTJPSA-N
InChIInChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
MNX internals
InChI (mnx)InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 Image of MNXM736192
SMILES (mnx)[CH2:1]=[C:19]([CH3:2])[C@@H:20]1[CH2:10][CH2:15][C@:30]2([CH2:18][OH:31])[CH2:17][CH2:16][C@:28]3([CH3:6])[C@H:21]([CH2:8][CH2:9][C@@H:23]4[C@@:27]5([CH3:5])[CH2:13][CH2:12][C@H:24]([OH:32])[C:26]([CH3:3])([CH3:4])[C@@H:22]5[CH2:11][CH2:14][C@:29]43[CH3:7])[C@@H:25]12
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
IdentifierDescription

CHEBI:3086
chebi:3086
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		betulin
(3beta)-lup-20(29)-ene-3,28-diol
Betuline
Betulinol
Betulol
Trochol

kegg.compound:C08618
keggC:C08618
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		Betulin
hmdb:HMDB0036838
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		Betulin
(+)-Betulin
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol
(3beta)-Lup-20(29)-ene-3,28-diol
(3beta)-lup-20(29)-ene-3,28-diol
3,28-Dihydroxy-lupeol
3beta,28-Dihydroxylup-20(29)-ene
3beta,28-dihydroxylup-20(29)-ene
Betuline
Betulinic alcohol
Betulinol
Betulol
Lup-20(29)-en-3 alpha, 28,30-triol
Lup-20(29)-ene-3alpha,28-diol
Lup-20(29)-ene-3beta,28-diol
Lup-20(30)-ene-3beta,28-diol
Trochol

lipidmaps:LMPR0106140005
lipidmapsM:LMPR0106140005
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		Betulin
Lup-20(29)-ene-3beta,28-diol

seed.compound:cpd05525
seedM:cpd05525
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		Betulin
betulin
betuline
betulinol
betulol
trochol

metacyc.compound:CPD-14491
metacycM:CPD-14491
FVWJYYTZTCVBKE-ROUWMTJPSA-N 		betulin
betuline
betulinol
betulol
trochol

hmdb:HMDB36838
keggC:M_C08618
seedM:M_cpd05525 		secondary/obsolete/fantasy identifier