LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

6beta-Hydroxyasiatic acid

Systematic Name

(4R)-2α,3β,6β,23-Tetrahydroxyurs-12-en-28-oic acid

Synonyms

LM ID

LMPR0106180009

Formula

C₃₀H₄₈O₆

Exact Mass

Calculate m/z

504.34509

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PRAUVHZJPXOEIF-VGKQSNDQSA-N

InChi (Click to copy)

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1

SMILES (Click to copy)

C1[C@@]2(C)C([C@H](O)C[C@]3(C)C2CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H])[C@@H](C)[C@H](C)CC3)[C@](C)(CO)[C@@H](O)[C@@H]1O

References

Other Databases

HMDB ID

HMDB0036670

PubChem CID

6710742

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 5

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 513.22

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 5.15

Molar Refractivity 138.83

Admin

Created at

Updated at