ContaminantDB: Musabalbisiane B

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:05:46 UTC

Update Date

2016-11-09 01:19:23 UTC

Accession Number

CHEM032033

Identification

Common Name

Musabalbisiane B

Class

Small Molecule

Description

Musabalbisiane B is found in fruits. Musabalbisiane B is a constituent of Musa balbisiana.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,2R,2'r,4R,4AR,5S,5's,6R,8as)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-carboxylate	HMDB

Chemical Formula

C₂₃H₃₀O₁₂

Average Molecular Mass

498.477 g/mol

Monoisotopic Mass

498.174 g/mol

CAS Registry Number

143199-58-0

IUPAC Name

(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid

Traditional Name

(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-hexahydrospiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid

SMILES

OC[C@@H]1C[C@@H](O)[C@@]2(C(O)=O)[C@](CO)(CC[C@@H](O)[C@@]2(CC(O)=O)C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1

InChI Identifier

InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1

InChI Key

DGMXGJQMPUKDQN-VLGBJMDQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	54 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.6	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.7 m³·mol⁻¹	ChemAxon
Polarizability	47.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m1-0265900000-4143ed5f82d07a9af742	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0059-4214079000-296d5c103a5a54750017	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_16) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_23) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_22) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Musabalbisiane B,2TMS,#11" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0000900000-4254333cb15ba58bf7de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-0000900000-9ed3f89d63700645c92a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-8009700000-29f050ee41136abb0fdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f9b-0000900000-1e32dd5f07349dc7b9b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-1000900000-21dc5a2617c2586678b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9001700000-52c5f89cf0caa3deddc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-efc63a664d055ef9db7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5000900000-f9d586e91bc075afd2a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9001000000-271791c0960fd51f591a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0000900000-0f1dee408075f4b3f421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-033896771f25cb5d38d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kp-9007200000-17e536cdb312cfd72235	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum