Phytate

HCID 890CAS 83-86-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChIKey
IMQLKJBTEOYOSI-UHFFFAOYSA-N
Molecular formula
C6H18O24P6
Average molar mass
660.04 g/mol
Monoisotopic mass
659.86137342

Names & identifiers

Preferred name
Phytate
IUPAC
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
English name
Phytic acid
Molecular formula
C6H18O24P6
Molecular weight
660.04

Names & synonyms

Phytate(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphateInositol 1,2,3,4,5,6-hexakisphosphateRefChem:929237Phytic acid83-86-3Fytic acidAlkalovertInositol hexaphosphatemyo-inositol hexakisphosphatemyo-Inositol hexaphosphateAcide fytique
Show more names
phyticphyticacidsolutionfyticacidPHYTIC ACID POWDERHexasodium phytateINOSITOL HEXAPHOSPHORIC ACIDWHL
Acido fiticoAlkovertExfodermPhytineAcidum fyticummyo-Inosistol hexakisphosphateinositol hexakisphosphateDermofeel pa-3

Database identifiers

CAS
83-86-3
PubChem CID
890
DTXSID
DTXSID00861653
ChEMBL
CHEMBL2005481
ChEBI
CHEBI:17401
UNII
7IGF0S7R8I
Nikkaji
J1.438.350F、J1.747.284D、J2.250.016C、J3.054.332G、J9.332G

Properties

Computed structural properties

XLogP
-10.3
Topological polar surface area
401 Ų
Hydrogen bond donors
12
Hydrogen bond acceptors
24
Rotatable bonds
12
Heavy atoms
36

Experimental & physicochemical properties

Collision Cross Section · 3 items

215.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；195.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；201.3 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

193.29 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

215.5 Ų [M+H]+；195.5 Ų [M-H]-；201 Ų [M-2H+Na]-

Physicochemical properties

Melting point
25 ℃ · <25℃
Boiling point
105 °C · 105 °C
Density
1.432 g/mL · 1.432 g/mL at 25 °C
vapor pressure
0.039 Pa · 0.039Pa at 60℃
refractive index
20 · n20/D 1.4
storage temp.
2 · 2-8°C

Safety & regulation

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
-
tsca
TSCA listed
rtecs
NM7525000
ridadr
1760
hs_code
29199000

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Chelating
Applications · 4 items

UsesThe principal storage form of phosphorus in many plant tissues, especially bran and seeds. It has antioxidant effect as well as neuroprotective effect by chelating iron. Inositol hexakisphosphate kina se type 2 (InsP6K2), which converts phytic acid to inositol pyrophosphate diphosphoinositol pentakisphosphate, is believed to induce pathogenesis of Huntington disease (HD).

UsesA compound which inhibits cell differentiation and cell proliferation.

Usesphytic acid is used to help maintain product stability. Its therapeutic activities are said to include skin-lightening, anti-inflammatory and anti-oxidant properties. It is naturally occurring in grains, seeds, and beans.

General DescriptionPhytic acid is a mineral chelator that can bind to minerals to form mineral-phytate complex.It can also complex with metal ions bound to the surface of magnesium alloy to form a conversion coating, which can improve the resistance of magnesium alloy towards corrosion.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海众羽实业有限公司13761300671 · [email protected]

Additional notes

DefinitionChEBI: A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated.

Related reactions

8 records
New reaction record

Linked notes

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