ContaminantDB: (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:52:22 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030405

Identification

Common Name

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate

Class

Small Molecule

Description

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate is found in pomes. (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate is a constituent of Pyrus communis (pear).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oate diacetate	Generator
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oic acid diacetic acid	Generator
10,11-Bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Mass

554.757 g/mol

Monoisotopic Mass

554.361 g/mol

CAS Registry Number

273379-39-8

IUPAC Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38)

InChI Key

NKUPBVVFDCQLGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	6.87	ALOGPS
logP	5.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.95 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-1003890000-62e63cf48f7cddd74dfe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03xr-3000596000-26a3ee692c7171ecd84e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bta-0000690000-a8525bec2facdf757c26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000940000-f308ea6b49baddb05953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr2-1001920000-213bb0fea9361bd8e9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-114i-2000190000-d238727609c899bc605a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0rk9-3000970000-9a99bd22cb99ae9530f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000700000-de2bb74fd194bcfd20d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5j-0000950000-f75599a3c6ea6a33710b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-1052930000-550f6af41c8c7e416ff6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-2392100000-125ab5b8d037e5593836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2000390000-8427d8502c388cf45cd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvi-6000960000-eaa840e22e3f11bd6a7c	Spectrum