LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Genameside D

Systematic Name

Synonyms

LM ID

LMPR0102070064

Formula

C₂₃H₃₄O₁₅

Exact Mass

Calculate m/z

550.189775

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Genipa americana (#58486)

Magnoliopsida (#3398)

Iridoid glucosides from the fruit of Genipa americana.,
Chem Pharm Bull (Tokyo), 2005

Pubmed ID: 16204999

String Representations

InChiKey (Click to copy)

BNXFBCBJALNHOV-AUOPOVQUSA-N

InChi (Click to copy)

InChI=1S/C23H34O15/c1-33-20(32)10-7-35-21(38-23-19(31)17(29)15(27)12(5-25)37-23)13-8(2-3-9(10)13)6-34-22-18(30)16(28)14(26)11(4-24)36-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1

SMILES (Click to copy)

[C@@]12([H])C(=CC[C@]1([H])C(C(=O)OC)=CO[C@H]2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID

11570273

Calculated Physicochemical Properties

Heavy Atoms 38

Rings 4

Aromatic Rings 0

Rotatable Bonds 9

Van der Waals Molecular Volume 480.95

Topological Polar Surface Area 240.50

Hydrogen Bond Donors 8

Hydrogen Bond Acceptors 15

logP -0.40

Molar Refractivity 126.33

Admin

Created at

25th Jul 2023

Updated at