LIPID MAPS

Structure Database (LMSD)

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Common Name

6alpha,16beta-diacetoxy-hopan-22-ol

Systematic Name

6α,16β-diacetoxy-hopan-22-ol

Synonyms

LM ID

LMPR04000037

Formula

C₃₄H₅₆O₅

Exact Mass

Calculate m/z

544.412775

Status

Curated

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)

RPKCITIBMZPVBD-VQAWAFHESA-N

InChi (Click to copy)

InChI=1S/C34H56O5/c1-20(35)38-23-18-33(9)25(31(7)17-14-22(27(23)31)30(5,6)37)12-13-26-32(8)16-11-15-29(3,4)28(32)24(39-21(2)36)19-34(26,33)10/h22-28,37H,11-19H2,1-10H3/t22-,23-,24-,25+,26+,27+,28-,31+,32+,33+,34+/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](OC(=O)C)[C@@]1([H])C(C)(C)CCC[C@]21C

Other Databases

PubChem CID

21582910

Calculated Physicochemical Properties

Heavy Atoms 39

Rings 5

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 573.63

Topological Polar Surface Area 72.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 8.19

Molar Refractivity 154.15

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Created at

2nd Oct 2020

Updated at