Showing Compound Lactose 6-phosphate (FDB024078)

Record Information

Version

1.0

Creation date

2011-09-21 00:39:31 UTC

Update date

2017-04-03 05:02:16 UTC

Primary ID

FDB024078

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lactose 6-phosphate

Description

Lactose 6-phosphate belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Lactose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactose 6-phosphate exists in all living organisms, ranging from bacteria to humans.

CAS Number

5965-66-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4-O-(6-O-ONO-b-D-Galactopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-ONO-beta-D-Galactopyranosyl)-D-glucopyranose	ChEBI
4-O-(6-O-ONO-β-D-galactopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-Phosphono-b-D-galactopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-Phosphono-beta-D-galactopyranosyl)-D-glucopyranose	ChEBI
4-O-(6-O-Phosphono-β-D-galactopyranosyl)-D-glucopyranose	Generator
Lactose 6'-phosphate	HMDB
Lactose 6'-phosphoric acid	HMDB
Lactose 6-ate	ChEBI
Lactose 6-ic acid	Generator

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	40.7 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.21 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H23O14P

IUPAC name

{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

InChI Key

ITPHOIFCAFNCLL-QKKXKWKRSA-N

Isomeric SMILES

OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O

Average Molecular Weight

422.2764

Monoisotopic Molecular Weight

422.082541956

Classification

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Hemiacetal
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lactose phosphate (CHEBI:28339 )

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Lactose 6-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08fv-8319300000-6567e6d2c1a21e4ff483	Spectrum
Predicted GC-MS	Lactose 6-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-6612239000-f8594f31ddeff21305e2	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_3_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_3_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_3_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_3_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_28, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_29, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_30, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_31, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_32, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_33, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_4_34, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Lactose 6-phosphate, TMS_5_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08n9-0902500000-86009e7dc5b3e4bf3764	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1900000000-ee20633c7b19656ba857	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qa-2900000000-557639ff6e59947cea74	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-8734900000-aede23d9a2081ac75d5b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-5953d5ab521d0b126c5c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-2dc4368bc06c3e4ae44f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9000100000-2fa86b208baabe2c39f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9112100000-6e8d85da6d50de73dbc0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-30b92ada9014ac8eae2d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0302900000-ba1d80b5e73c875c4124	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-2912200000-5b9547ef07da01bc0931	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03gi-9831000000-90b5f493301b0786b160	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

389535

ChEMBL ID

Not Available

KEGG Compound ID

C05396

Pubchem Compound ID

440654

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06789

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Lactose 6-phosphate (FDB024078)

Structure for FDB024078 (Lactose 6-phosphate)