Identification

PhytoHub ID
PHUB000196
Name
Zizyberenalic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
452.679
Monoisotopic Mass
452.329045277
Chemical Formula
C30H44O3
IUPAC Name
(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-15-ene-5-carboxylic acid
InChI Key
GUPQNHIGLNUBOG-HYYJCJJOSA-N
InChI Identifier
InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1
SMILES
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)C=C5C=O)C12)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.56e-04 g/l
LogS (ALOGPS)
-6.25
LogP (ALOGPS)
6.21
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
54.37
Refractivity
132.6994
Polarizability
53.31736136654425
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.758072629298545
pKa (strongest acidic)
4.69638139322645
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