Structure Database (LMSD)

Common Name
7-oxotyphasterol
Systematic Name
3α,22R,23R-trihydroxy-6,7-seco-5α-campestano-6,7-lactone
Synonyms
LM ID
LMST01140003
Status
Active
Exact Mass
Calculate m/z
464.350175
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
LLFIMDUWAVPJEJ-AVWWTISCSA-N
InChi (Click to copy)
InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]4([H])[C@@]3(COC(=O)[C@@]2([H])C[C@H](O)C1)[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea (#4672)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 484.83
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.56
Molar Refractivity 130.15

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Updated at
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