PhytoHub: Showing entry for Colubrinic acid

Colubrinic acid

Identification

PhytoHub ID

PHUB000165

Name

Colubrinic acid

Systematic Name

Not Available

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[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]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

Similar Structures

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: 54.60145933343287
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.1018548035078797
pKa (strongest acidic): 4.682465638975039
Number of Rings: 5
Rule of Five: No
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 67591
PubChem: 21672700
MetaboLights: MTBLC67591
PeakForestCompound: 000152

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Triterpenoids
Sub-class: Miscellaneous triterpenoids

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Jujube	Fruit, Other fruits	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back

Showing entry for Colubrinic acid