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
Formula
C28H48O5
Exact Mass
Calculate m/z
464.350175
Sum Composition
ST 28:1;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Brassinolides and derivatives [ST0114]

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

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]

Other Databases

CHEBI ID
185407
PubChem CID
14153907

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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