Identification

PhytoHub ID
PHUB000165
Name
Colubrinic acid
Synonyms
  • Zizyberanalic acid
CAS Number
Not Available
Average Mass
470.694
Monoisotopic Mass
470.339609961
Chemical Formula
C30H46O4
IUPAC Name
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid
InChI Key
SLWJVQQNDGLXTK-IMBMMKFRSA-N
InChI Identifier
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
SMILES
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C)C(O)=O)C(C)=C)[C@@]1(C)[C@H](C=O)[C@@H](O)C2(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
5.96e-04 g/l
LogS (ALOGPS)
-5.90
LogP (ALOGPS)
5.08
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
74.60000000000001
Refractivity
133.18499999999997
Polarizability
54.60873742774857
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1018548035078792
pKa (strongest acidic)
4.6824656389747865
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

Back