Structure Database (LMSD)

Common Name
Carissin
Systematic Name
3β-hydroxy-27-m-methoxy-p-hydroxy-E-cinnamoyloxyurs-12-en-28-oic acid
Synonyms
LM ID
LMPR0106180019
Formula
C40H56O7
Exact Mass
Calculate m/z
648.402605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Carissa carandas (#141541)
Magnoliopsida (#3398)
Triterpenoidal constituents of the leaves of Carissa carandas.,
Nat Prod Res, 2003
Pubmed ID: 12737397

String Representations

InChiKey (Click to copy)
BRRFDRKIGYRDOD-WHXIUFLDSA-N
InChi (Click to copy)
InChI=1S/C40H56O7/c1-24-14-19-39(35(44)45)20-21-40(23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7)27(34(39)25(24)2)10-12-31-37(5)17-16-32(42)36(3,4)30(37)15-18-38(31,40)6/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,25+,30+,31-,32+,34+,37+,38-,39+,40+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(COC(=O)/C=C/C3=CC(OC)=C(O)C=C3)CC[C@]3(C(=O)O)[C@@]2([H])[C@@H](C)[C@H](C)CC3)C(C)(C)[C@@H](O)C1

Other Databases

PubChem CID
10675750

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 6
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 658.55
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 8.61
Molar Refractivity 182.59

Admin

Created at
12th Jul 2020
Updated at
12th Jul 2020