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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:17:58 UTC
HMDB IDHMDB0001125
Secondary Accession Numbers
  • HMDB0011748
  • HMDB01125
  • HMDB11748
Metabolite Identification
Common NameInositol cyclic phosphate
DescriptionInositol cyclic phosphate belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Inositol cyclic phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582752178
Synonyms
ValueSource
D-Myo-inositol 1,2-cyclic phosphateChEBI
Myo-inositol 1,2-cyclic phosphateChEBI
1D-Myo-inositol 1,2-cyclic phosphateKegg
D-Myo-inositol 1,2-cyclic phosphoric acidGenerator
Myo-inositol 1,2-cyclic phosphoric acidGenerator
1D-Myo-inositol 1,2-cyclic phosphoric acidGenerator
Inositol cyclic phosphoric acidGenerator
Inositol 1,2-cyclic phosphateHMDB
Inositol cyclic-1,2-monophosphateHMDB
Inositol cyclic phosphate, (D)-isomerHMDB
Myoinositol 1,2-cyclic phosphateHMDB
Inositol cyclic phosphateMeSH
Chemical FormulaC6H11O8P
Average Molecular Weight242.1205
Monoisotopic Molecular Weight242.01915384
IUPAC Name(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2λ⁵-benzodioxaphosphol-2-one
Traditional Nameinositol 1,2-cyclic phosphate
CAS Registry Number43119-57-9
SMILES
O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1
InChI KeySXHMVNXROAUURW-FTYOSCRSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic phosphoric acids and derivatives
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
  • Cyclitol or derivatives
  • 1,3_dioxaphospholane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility55 g/LALOGPS
logP-1.9ALOGPS
logP-3ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.87 m³·mol⁻¹ChemAxon
Polarizability19.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.64831661259
DarkChem[M-H]-150.25131661259
AllCCS[M+H]+154.60232859911
AllCCS[M-H]-141.7832859911
DeepCCS[M+H]+136.14530932474
DeepCCS[M-H]-133.97730932474
DeepCCS[M-2H]-169.16830932474
DeepCCS[M+Na]+143.35330932474
AllCCS[M+H]+154.632859911
AllCCS[M+H-H2O]+150.832859911
AllCCS[M+NH4]+158.132859911
AllCCS[M+Na]+159.132859911
AllCCS[M-H]-141.832859911
AllCCS[M+Na-2H]-141.932859911
AllCCS[M+HCOO]-142.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Inositol cyclic phosphateO[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O3730.3Standard polar33892256
Inositol cyclic phosphateO[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O2117.3Standard non polar33892256
Inositol cyclic phosphateO[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O2418.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Inositol cyclic phosphate,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]212099.6Semi standard non polar33892256
Inositol cyclic phosphate,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O[C@@H]122099.6Semi standard non polar33892256
Inositol cyclic phosphate,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O2079.3Semi standard non polar33892256
Inositol cyclic phosphate,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O2079.3Semi standard non polar33892256
Inositol cyclic phosphate,1TMS,isomer #5C[Si](C)(C)OP1(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O12108.6Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C2118.7Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@@H]1O2147.3Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O2123.5Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O)O[C@@H]122121.3Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]212139.0Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O2118.7Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O2123.5Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]122139.0Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C2095.0Semi standard non polar33892256
Inositol cyclic phosphate,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@H](O)[C@H]1O2147.3Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C2181.1Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C2174.7Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C2200.2Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C2181.0Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O[Si](C)(C)C2200.2Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@H]2[C@@H]1O2208.0Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]122193.3Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C2181.1Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@H](O)[C@H]1O2181.0Semi standard non polar33892256
Inositol cyclic phosphate,3TMS,isomer #9C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@@H]1O2208.0Semi standard non polar33892256
Inositol cyclic phosphate,4TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O[Si](C)(C)C2263.8Semi standard non polar33892256
Inositol cyclic phosphate,4TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C2244.8Semi standard non polar33892256
Inositol cyclic phosphate,4TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C2258.5Semi standard non polar33892256
Inositol cyclic phosphate,4TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C2258.5Semi standard non polar33892256
Inositol cyclic phosphate,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C2244.8Semi standard non polar33892256
Inositol cyclic phosphate,5TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C2283.2Semi standard non polar33892256
Inositol cyclic phosphate,5TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C2235.0Standard non polar33892256
Inositol cyclic phosphate,5TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C2272.2Standard polar33892256
Inositol cyclic phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]212373.1Semi standard non polar33892256
Inositol cyclic phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O[C@@H]122373.1Semi standard non polar33892256
Inositol cyclic phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O2363.0Semi standard non polar33892256
Inositol cyclic phosphate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O2363.0Semi standard non polar33892256
Inositol cyclic phosphate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP1(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O12372.4Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2591.6Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H]1O2603.2Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O2602.5Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)O[C@@H]122603.6Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]212594.0Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O2591.6Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O2602.5Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]122594.0Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2581.1Semi standard non polar33892256
Inositol cyclic phosphate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1O2603.2Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2817.4Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2790.8Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2845.8Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2809.8Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2845.8Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]1O2816.6Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]122830.2Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2817.4Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1O2809.8Semi standard non polar33892256
Inositol cyclic phosphate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H]1O2816.6Semi standard non polar33892256
Inositol cyclic phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C3027.2Semi standard non polar33892256
Inositol cyclic phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2985.3Semi standard non polar33892256
Inositol cyclic phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C3004.6Semi standard non polar33892256
Inositol cyclic phosphate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C3004.6Semi standard non polar33892256
Inositol cyclic phosphate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@@H]2[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2985.3Semi standard non polar33892256
Inositol cyclic phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C3200.5Semi standard non polar33892256
Inositol cyclic phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C3148.7Standard non polar33892256
Inositol cyclic phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C2794.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-2930000000-c749da378046230829432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (4 TMS) - 70eV, Positivesplash10-016u-3329660000-e485841b1e6246c7e0702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Positive-QTOFsplash10-0006-0090000000-7eda9e0d437da3249fe22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Positive-QTOFsplash10-002f-0190000000-ea57ccf34af155286eec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Positive-QTOFsplash10-0a4l-9200000000-1c996a9eb1c0a6fbcfed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Negative-QTOFsplash10-0006-0090000000-90809cef8b443e05e7002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Negative-QTOFsplash10-01vo-3980000000-3ba35ca42fc9cb1861ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Negative-QTOFsplash10-06vi-9100000000-e0dc9b72c298686ab7072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Positive-QTOFsplash10-0006-0090000000-ff4f2501ddc7c779e19c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Positive-QTOFsplash10-0006-0090000000-c677579ba3bbddba00672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Positive-QTOFsplash10-0fdn-9600000000-4cc6167012c54433b00d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Negative-QTOFsplash10-0006-0090000000-419db962ad2b749d1fb22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Negative-QTOFsplash10-0006-1090000000-73792d7f0d61cf2343ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Negative-QTOFsplash10-03fr-9300000000-61740087175d0110e32a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022438
KNApSAcK IDNot Available
Chemspider ID109081
KEGG Compound IDC04299
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6020
PubChem Compound122331
PDB IDNot Available
ChEBI ID18426
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceConnolly T M; Wilson D B; Bross T E; Majerus P W Isolation and characterization of the inositol cyclic phosphate products of phosphoinositide cleavage by phospholipase C. Metabolism in cell-free extracts. The Journal of biological chemistry (1986), 261(1), 122-6.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shak S, Davitz MA, Wolinsky ML, Nussenzweig V, Turner MJ, Gurnett A: Partial characterization of the cross-reacting determinant, a carbohydrate epitope shared by decay accelerating factor and the variant surface glycoprotein of the African Trypanosoma brucei. J Immunol. 1988 Mar 15;140(6):2046-50. [PubMed:2450138 ]
  2. Siess W, Lapetina EG: Properties and distribution of phosphatidylinositol-specific phospholipase C in human and horse platelets. Biochim Biophys Acta. 1983 Jul 12;752(2):329-38. [PubMed:6860706 ]
  3. Broomfield SJ, Hooper NM: Characterization of an antibody to the cross-reacting determinant of the glycosyl-phosphatidylinositol anchor of human membrane dipeptidase. Biochim Biophys Acta. 1993 Feb 9;1145(2):212-8. [PubMed:7679286 ]

Enzymes

General function:
Involved in calcium ion binding
Specific function:
Inhibitor of phospholipase A2, also possesses anti- coagulant properties. Also cleaves the cyclic bond of inositol 1,2-cyclic phosphate to form inositol 1-phosphate
Gene Name:
ANXA3
Uniprot ID:
P12429
Molecular weight:
36374.8