LIPID MAPS

Structure Database (LMSD)

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Common Name

Sabiracin

Systematic Name

11,25-epoxy-3β-hydroxyurs-12-en-28-oic acid

Synonyms

LM ID

LMPR0106180018

Formula

C₃₀H₄₆O₄

Exact Mass

Calculate m/z

470.33961

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Carissa carandas (#141541)

Magnoliopsida (#3398)

Novel ursane-type triterpene from the fresh leaves of Carissa carandas and evaluation of cytotoxicity.,
J Asian Nat Prod Res, 2020

Pubmed ID: 32646240

String Representations

InChiKey (Click to copy)

QBDYRNOBHCGOSP-WUMGSDKDSA-N

InChi (Click to copy)

InChI=1S/C30H46O4/c1-17-7-11-29(25(32)33)14-13-27(5)19(23(29)18(17)2)15-20-24-28(27,6)10-8-21-26(3,4)22(31)9-12-30(21,24)16-34-20/h15,17-18,20-24,31H,7-14,16H2,1-6H3,(H,32,33)/t17-,18+,20+,21+,22+,23+,24+,27-,28-,29+,30-/m1/s1

SMILES (Click to copy)

C1[C@]23CO[C@H]4C=C5[C@@](C)(CC[C@]6(C(=O)O)[C@@]5([H])[C@@H](C)[C@H](C)CC6)[C@@](C)([C@@]24[H])CC[C@@]3([H])C(C)(C)[C@@H](O)C1

Other Databases

PubChem CID

171121069

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 6

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 483.28

Topological Polar Surface Area 68.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.94

Molar Refractivity 133.57

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Created at

11th Jul 2020

Updated at