LIPID MAPS

Structure Database (LMSD)

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Common Name

16beta-acetoxy-hopane-6alpha,22-diol

Systematic Name

16β-acetoxy-hopane-6α,22-diol

Synonyms

LM ID

LMPR04000039

Formula

C₃₂H₅₄O₄

Exact Mass

Calculate m/z

502.40221

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Stereocaulaceae (#50937)

Lecanoromycetes (#147547)

Triterpenes from the lichen genus Physcia,
Aust J Chem, 1982

DOI: 10.1071/CH9820641

String Representations

InChiKey (Click to copy)

MZAOKSLVDCHHKU-WZNQLRTQSA-N

InChi (Click to copy)

InChI=1S/C32H54O4/c1-19(33)36-22-18-32(9)23(29(6)16-13-20(25(22)29)28(4,5)35)11-12-24-30(7)15-10-14-27(2,3)26(30)21(34)17-31(24,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,29+,30+,31+,32+/m0/s1

SMILES (Click to copy)

[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@@](C(O)(C)C)([H])[C@]4([H])[C@@H](OC(=O)C)C[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)CCC[C@]21C

Other Databases

PubChem CID

21582905

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 532.88

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.62

Molar Refractivity 144.61

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Created at

2nd Oct 2020

Updated at