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(1R,8S,9S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

PropertiesImage
MNX_IDMNXM118581 Image of MNXM118581
referencechebi:182911
formulaC21H28O5
global charge0
mol weight360.45
InChIKeyXNPVHIQPSAZTLC-APZTZJSISA-N
InChIInChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18?,21-/m0/s1
SMILESCO[C@H]1C2=C(C(O)=C(O)C(C(C)C)=C2)[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O
MNX internals
InChI (mnx)InChI=1/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18?,21-/m0/s1 Image of MNXM118581
SMILES (mnx)[CH3:1][CH:10]([CH3:2])[C:11]1=[CH:9][C:12]2=[C:13]([C:15]([OH:23])=[C:14]1[OH:22])[C@@:21]13[CH2:8][CH2:6][CH2:7][C:20]([CH3:3])([CH3:4])[CH:18]1[C@@H:17]([C@H:16]2[O:25][CH3:5])[O:26][C:19]3=[O:24]
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
IdentifierDescription

CHEBI:182911
chebi:182911
XNPVHIQPSAZTLC-APZTZJSISA-N 		(1R,8S,9S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
hmdb:HMDB0035813
XNPVHIQPSAZTLC-UHFFFAOYSA-N 		7-Methylrosmanol
3,4-dihydroxy-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one
3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one
7-Methoxyrosmanol
7-beta-Methoxyrosmanol
7alpha-Methoxyrosmanol

CHEBI:174829
chebi:174829
XNPVHIQPSAZTLC-UHFFFAOYSA-N 		7-Methylrosmanol
3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

hmdb:HMDB35813 		secondary/obsolete/fantasy identifier