LIPID MAPS

Structure Database (LMSD)

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Common Name

Japonicumin B

Systematic Name

Synonyms

LM ID

LMPR0106230005

Formula

C₃₀H₄₈O₄

Exact Mass

Calculate m/z

472.35526

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lycopodium japonicum (#672196)

Lycopodiopsida (#1521260)

Triterpenoids.,
Nat Prod Rep, 2008

Pubmed ID: 18663395

String Representations

InChiKey (Click to copy)

KPDBMXQLHBERQZ-NBIKVNKNSA-N

InChi (Click to copy)

InChI=1S/C30H48O4/c1-26(2)23(34)9-13-30(6)24-18(14-20(33)25(26)30)16-27(3)12-8-21-28(4,17-31)10-7-11-29(21,5)22(27)15-19(24)32/h14,19,21-25,31-32,34H,7-13,15-17H2,1-6H3/t19-,21?,22?,23-,24-,25+,27+,28-,29+,30-/m1/s1

SMILES (Click to copy)

C1C[C@]2(C)C3C[C@@H](O)[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])C(=O)C=C4C[C@]3(C)CCC2[C@](CO)(C)C1

Other Databases

PubChem CID

171120392

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 495.64

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.15

Molar Refractivity 135.43

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Created at

23rd Jul 2021

Updated at