LIPID MAPS

Structure Database (LMSD)

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Common Name

Fern-9(11)-ene-2alpha,2beta-diol

Systematic Name

Synonyms

LM ID

LMPR0106200007

Formula

C₃₀H₅₀O₂

Exact Mass

Calculate m/z

442.38108

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Malvaceae (#3629)

Magnoliopsida (#3398)

First report of compounds from an Ancistrocarpus species: Triterpenoids from A. densispinosus Oliv. (Malvaceae).,
Nat Prod Res, 2020

Pubmed ID: 32598239

String Representations

InChiKey (Click to copy)

VYOJOVGFTDBXJG-HMVWIYFXSA-N

InChi (Click to copy)

InChI=1S/C30H50O2/c1-18(2)19-9-12-24-27(19,5)15-16-29(7)21-10-11-23-26(3,4)25(32)22(31)17-28(23,6)20(21)13-14-30(24,29)8/h13,18-19,21-25,31-32H,9-12,14-17H2,1-8H3/t19-,21+,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1

SMILES (Click to copy)

C1[C@@H](O)[C@H](O)[C@](C)(C)[C@]2([H])CC[C@]3([H])[C@@]4(C)CC[C@]5(C)[C@@H](C(C)C)CC[C@@]5([H])[C@]4(C)CC=C3[C@@]12C

Other Databases

PubChem CID

101280158

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 480.70

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 7.57

Molar Refractivity 133.06

Admin

Created at

30th Jun 2020

Updated at