(+)-Aphidicolin

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Systematic / IUPAC Name: (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10 02,7]hexadecane-5,13-diol

ID: Reference6198

Other Names: Aphidicholin;
Aphidicolin;
Aphidocolin;
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0[1,10] 0[2,7]]hexadecane-5,13-diol;
(3α,4α,5α,17α)-3,17-Dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol ; more

Formula: C20H34O4

Class: Endogenous Metabolites

Spectral Data

(+)-Aphidicolin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 376
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/11/2017 9:51:00 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChI Key NOFOAYPPHIUXJR-APNQCZIXSA-N
Canonical SMILES CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
CAS 38966211
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Other Names Aphidicholin;
Aphidicolin;
Aphidocolin;
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0[1,10] 0[2,7]]hexadecane-5,13-diol;
(3α,4α,5α,17α)-3,17-Dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol;
(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-Bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol;
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3S,4R,4aR,6aS,8R,9R,11aS,11bS)-;
9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3α,4α,5α,17α)-

In Other Databases

Wikipedia Aphidicolin
ChEBI CHEBI:2766
ChemSpider 10280269
ChEMBL CHEMBL29711
PubChem 457964