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10-deacetyl-2-debenzoylbaccatin III

PropertiesImage
MNX_IDMNXM1976 Image of MNXM1976
referencechebi:32897
formulaC22H32O9
global charge0
mol weight440.489
InChIKeyLHXBWTCSJBQSGI-QOBCYHTASA-N
InChIInChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@H]21)C3(C)C
MNX internals
InChI (mnx)InChI=1/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 Image of MNXM1976
SMILES (mnx)[CH3:1][C:9]1=[C:14]2[C@@H:15]([OH:26])[C:17](=[O:27])[C@:20]3([CH3:5])[C@@H:12]([OH:25])[CH2:6][C@@H:13]4[C@@:21]([O:31][C:10]([CH3:2])=[O:23])([CH2:8][O:30]4)[C@H:16]3[C@H:18]([OH:28])[C@:22]([OH:29])([CH2:7][C@@H:11]1[OH:24])[C:19]2([CH3:3])[CH3:4]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:32897
chebi:32897
LHXBWTCSJBQSGI-QOBCYHTASA-N 		10-deacetyl-2-debenzoylbaccatin III
10-Deacetyl-2-debenzoylbaccatin III
5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate

kegg.compound:C11899
keggC:C11899
vmhM:10dacdbb
vmhmetabolite:10dacdbb
LHXBWTCSJBQSGI-QOBCYHTASA-N 		10-Deacetyl-2-debenzoylbaccatin III

seed.compound:cpd08697
seedM:cpd08697
LHXBWTCSJBQSGI-QOBCYHTASA-N 		10-Deacetyl-2-debenzoylbaccatin III
10-deacetyl-2-debenzoylbaccatin III

metacyc.compound:10-DEACETYL-2-DEBENZOYLBACCATIN-III
metacycM:10-DEACETYL-2-DEBENZOYLBACCATIN-III
LHXBWTCSJBQSGI-QOBCYHTASA-N 		10-deacetyl-2-debenzoylbaccatin III

chebi:11299
chebi:29460
keggC:M_C11899
seedM:M_cpd08697
vmhM:M_10dacdbb 		secondary/obsolete/fantasy identifier