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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:17:58 UTC

HMDB ID

HMDB0001125

Secondary Accession Numbers

HMDB0011748
HMDB01125
HMDB11748

Metabolite Identification

Common Name

Inositol cyclic phosphate

Description

Inositol 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231218562D          

 15 16  0  0  1  0            999 V2000
   -1.4685   -0.7700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    0.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676   -0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    0.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8826   -0.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9089    0.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3230    1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    0.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2844   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  7  3  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
 12 15  1  6  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001125

> <DATABASE_NAME>
hmdb

> <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_KEY>
SXHMVNXROAUURW-FTYOSCRSSA-N

> <FORMULA>
C6H11O8P

> <MOLECULAR_WEIGHT>
242.1205

> <EXACT_MASS>
242.01915384

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.032655553842517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2λ⁵-benzodioxaphosphol-2-one

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.0090378920000003

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.456335868086082

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7752344914804792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646813863187866

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
42.8689

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inositol 1,2-cyclic phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      -2.741  -1.437   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -2.201  -0.021   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.255  -1.998   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.274  -2.867   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.164  -0.904   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.638   0.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.126  -0.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.147   1.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.647  -0.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.697   1.795   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.603   3.127   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.433   0.449   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.398  -2.208   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.475   3.106   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.961   0.428   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    8    7                                                  
CONECT    7    3    9    6                                                  
CONECT    8    6   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    8   14   12                                                  
CONECT   11    8                                                            
CONECT   12    9   15   10                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0001125
HETATM    1  O1  UNL     1       2.594   2.337  -1.574  1.00  0.00           O  
HETATM    2  P1  UNL     1       2.521   1.152  -0.697  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.960   0.337  -0.479  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.833   1.504   0.831  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.732   0.685   0.897  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.548   1.376   0.465  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.851   2.447   1.277  1.00  0.00           O  
HETATM    8  C3  UNL     1      -1.669   0.371   0.580  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.922   0.935   0.390  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.459  -0.782  -0.368  1.00  0.00           C  
HETATM   11  O6  UNL     1      -2.468  -1.725  -0.068  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.151  -1.429  -0.033  1.00  0.00           C  
HETATM   13  O7  UNL     1       0.148  -2.469  -0.934  1.00  0.00           O  
HETATM   14  C6  UNL     1       0.999  -0.498   0.014  1.00  0.00           C  
HETATM   15  O8  UNL     1       1.363   0.007  -1.235  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.934  -0.144   0.406  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.552   0.304   1.919  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.502   1.701  -0.593  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.448   3.063   0.752  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.621  -0.061   1.614  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.532   0.198   0.083  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.577  -0.517  -1.423  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.111  -2.602  -0.404  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.254  -1.912   0.955  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.593  -3.229  -0.441  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.883  -1.045   0.401  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5
CONECT    5    6   14   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   12   22
CONECT   11   23
CONECT   12   13   14   24
CONECT   13   25
CONECT   14   15   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Myo-inositol 1,2-cyclic phosphate	ChEBI
Myo-inositol 1,2-cyclic phosphate	ChEBI
1D-Myo-inositol 1,2-cyclic phosphate	Kegg
D-Myo-inositol 1,2-cyclic phosphoric acid	Generator
Myo-inositol 1,2-cyclic phosphoric acid	Generator
1D-Myo-inositol 1,2-cyclic phosphoric acid	Generator
Inositol cyclic phosphoric acid	Generator
Inositol 1,2-cyclic phosphate	HMDB
Inositol cyclic-1,2-monophosphate	HMDB
Inositol cyclic phosphate, (D)-isomer	HMDB
Myoinositol 1,2-cyclic phosphate	HMDB
Inositol cyclic phosphate	MeSH

Chemical Formula

C₆H₁₁O₈P

Average Molecular Weight

242.1205

Monoisotopic Molecular Weight

242.01915384

IUPAC Name

(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2λ⁵-benzodioxaphosphol-2-one

Traditional Name

inositol 1,2-cyclic phosphate

CAS Registry Number

43119-57-9

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 Key

SXHMVNXROAUURW-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

myo-inositol cyclic phosphate (CHEBI:18426 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	55 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.87 m³·mol⁻¹	ChemAxon
Polarizability	19.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.648	31661259
DarkChem	[M-H]-	150.251	31661259
AllCCS	[M+H]+	154.602	32859911
AllCCS	[M-H]-	141.78	32859911
DeepCCS	[M+H]+	136.145	30932474
DeepCCS	[M-H]-	133.977	30932474
DeepCCS	[M-2H]-	169.168	30932474
DeepCCS	[M+Na]+	143.353	30932474
AllCCS	[M+H]+	154.6	32859911
AllCCS	[M+H-H2O]+	150.8	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	141.9	32859911
AllCCS	[M+HCOO]-	142.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inositol cyclic phosphate	O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O	3730.3	Standard polar	33892256
Inositol cyclic phosphate	O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O	2117.3	Standard non polar	33892256
Inositol cyclic phosphate	O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O	2418.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Inositol cyclic phosphate,1TMS,isomer #1	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]21	2099.6	Semi standard non polar	33892256
Inositol cyclic phosphate,1TMS,isomer #2	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]12	2099.6	Semi standard non polar	33892256
Inositol cyclic phosphate,1TMS,isomer #3	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	2079.3	Semi standard non polar	33892256
Inositol cyclic phosphate,1TMS,isomer #4	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	2079.3	Semi standard non polar	33892256
Inositol cyclic phosphate,1TMS,isomer #5	C[Si](C)(C)OP1(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1	2108.6	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #1	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	2118.7	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #10	C[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	2147.3	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #2	C[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	2123.5	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #3	C[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]12	2121.3	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #4	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)O[C@@H]21	2139.0	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #5	C[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	2118.7	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #6	C[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	2123.5	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #7	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)O[C@@H]12	2139.0	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #8	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	2095.0	Semi standard non polar	33892256
Inositol cyclic phosphate,2TMS,isomer #9	C[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	2147.3	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #1	C[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)C	2181.1	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #10	C[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)C	2174.7	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #2	C[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)C	2200.2	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #3	C[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)C	2181.0	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #4	C[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)C	2200.2	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #5	C[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	2208.0	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #6	C[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]12	2193.3	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #7	C[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)C	2181.1	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #8	C[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	2181.0	Semi standard non polar	33892256
Inositol cyclic phosphate,3TMS,isomer #9	C[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	2208.0	Semi standard non polar	33892256
Inositol cyclic phosphate,4TMS,isomer #1	C[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)C	2263.8	Semi standard non polar	33892256
Inositol cyclic phosphate,4TMS,isomer #2	C[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)C	2244.8	Semi standard non polar	33892256
Inositol cyclic phosphate,4TMS,isomer #3	C[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)C	2258.5	Semi standard non polar	33892256
Inositol cyclic phosphate,4TMS,isomer #4	C[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)C	2258.5	Semi standard non polar	33892256
Inositol cyclic phosphate,4TMS,isomer #5	C[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)C	2244.8	Semi standard non polar	33892256
Inositol cyclic phosphate,5TMS,isomer #1	C[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)C	2283.2	Semi standard non polar	33892256
Inositol cyclic phosphate,5TMS,isomer #1	C[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)C	2235.0	Standard non polar	33892256
Inositol cyclic phosphate,5TMS,isomer #1	C[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)C	2272.2	Standard polar	33892256
Inositol cyclic phosphate,1TBDMS,isomer #1	CC(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]21	2373.1	Semi standard non polar	33892256
Inositol cyclic phosphate,1TBDMS,isomer #2	CC(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]12	2373.1	Semi standard non polar	33892256
Inositol cyclic phosphate,1TBDMS,isomer #3	CC(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	2363.0	Semi standard non polar	33892256
Inositol cyclic phosphate,1TBDMS,isomer #4	CC(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	2363.0	Semi standard non polar	33892256
Inositol cyclic phosphate,1TBDMS,isomer #5	CC(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]2O1	2372.4	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #1	CC(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)C	2591.6	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #10	CC(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	2603.2	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #2	CC(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	2602.5	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #3	CC(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]12	2603.6	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #4	CC(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]21	2594.0	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #5	CC(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	2591.6	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #6	CC(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	2602.5	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #7	CC(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]12	2594.0	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #8	CC(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)C	2581.1	Semi standard non polar	33892256
Inositol cyclic phosphate,2TBDMS,isomer #9	CC(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	2603.2	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #1	CC(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)C	2817.4	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #10	CC(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)C	2790.8	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #2	CC(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)C	2845.8	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #3	CC(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)C	2809.8	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #4	CC(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)C	2845.8	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #5	CC(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	2816.6	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #6	CC(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]12	2830.2	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #7	CC(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)C	2817.4	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #8	CC(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	2809.8	Semi standard non polar	33892256
Inositol cyclic phosphate,3TBDMS,isomer #9	CC(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	2816.6	Semi standard non polar	33892256
Inositol cyclic phosphate,4TBDMS,isomer #1	CC(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)C	3027.2	Semi standard non polar	33892256
Inositol cyclic phosphate,4TBDMS,isomer #2	CC(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)C	2985.3	Semi standard non polar	33892256
Inositol cyclic phosphate,4TBDMS,isomer #3	CC(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)C	3004.6	Semi standard non polar	33892256
Inositol cyclic phosphate,4TBDMS,isomer #4	CC(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)C	3004.6	Semi standard non polar	33892256
Inositol cyclic phosphate,4TBDMS,isomer #5	CC(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)C	2985.3	Semi standard non polar	33892256
Inositol cyclic phosphate,5TBDMS,isomer #1	CC(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)C	3200.5	Semi standard non polar	33892256
Inositol cyclic phosphate,5TBDMS,isomer #1	CC(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)C	3148.7	Standard non polar	33892256
Inositol cyclic phosphate,5TBDMS,isomer #1	CC(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)C	2794.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-2930000000-c749da37804623082943	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (4 TMS) - 70eV, Positive	splash10-016u-3329660000-e485841b1e6246c7e070	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Inositol cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Positive-QTOF	splash10-0006-0090000000-7eda9e0d437da3249fe2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Positive-QTOF	splash10-002f-0190000000-ea57ccf34af155286eec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Positive-QTOF	splash10-0a4l-9200000000-1c996a9eb1c0a6fbcfed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Negative-QTOF	splash10-0006-0090000000-90809cef8b443e05e700	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Negative-QTOF	splash10-01vo-3980000000-3ba35ca42fc9cb1861ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Negative-QTOF	splash10-06vi-9100000000-e0dc9b72c298686ab707	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Positive-QTOF	splash10-0006-0090000000-ff4f2501ddc7c779e19c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Positive-QTOF	splash10-0006-0090000000-c677579ba3bbddba0067	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Positive-QTOF	splash10-0fdn-9600000000-4cc6167012c54433b00d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 10V, Negative-QTOF	splash10-0006-0090000000-419db962ad2b749d1fb2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 20V, Negative-QTOF	splash10-0006-1090000000-73792d7f0d61cf2343ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol cyclic phosphate 40V, Negative-QTOF	splash10-03fr-9300000000-61740087175d0110e32a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022438

KNApSAcK ID

Not Available

Chemspider ID

109081

KEGG Compound ID

C04299

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6020

PubChem Compound

122331

PDB ID

Not Available

ChEBI ID

18426

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Connolly 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

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 ]
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 ]
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

Enzyme Details

1. Annexin A3

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

Showing metabocard for Inositol cyclic phosphate (HMDB0001125)

MOL for HMDB0001125 (Inositol cyclic phosphate)

3D MOL for HMDB0001125 (Inositol cyclic phosphate)

3D SDF for HMDB0001125 (Inositol cyclic phosphate)

3D-SDF for HMDB0001125 (Inositol cyclic phosphate)

PDB for HMDB0001125 (Inositol cyclic phosphate)

3D PDB for HMDB0001125 (Inositol cyclic phosphate)

SMILES for HMDB0001125 (Inositol cyclic phosphate)

INCHI for HMDB0001125 (Inositol cyclic phosphate)

Structure for HMDB0001125 (Inositol cyclic phosphate)

3D Structure for HMDB0001125 (Inositol cyclic phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes