LIPID MAPS

Structure Database (LMSD)

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Systematic Name

7a,17-dimethyl-5b-Androstane-3a,17b-diol

Synonyms

LM ID

LMST02020100

Formula

C₂₁H₃₆O₂

Exact Mass

Calculate m/z

320.27153

Sum Composition

ST 21:0;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZWQUPIDNCOVROC-PNZAEPHISA-N

InChi (Click to copy)

InChI=1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1

SMILES (Click to copy)

[C@@]12([H])[C@H](C)C[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](C)(O)CC[C@@]21[H]

References

Other Databases

HMDB ID

HMDB06013

CHEBI ID

187701

PubChem CID

44263334

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 4

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 340.00

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 4.96

Molar Refractivity 93.93

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