Showing NP-Card for Triacyl myo-inositol I3:20(i4,i4,i12) (NP0332563)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-23 22:36:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:11:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332563 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Triacyl myo-inositol I3:20(i4,i4,i12) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12))Mrv2104 02232422362D 35 35 0 0 1 0 999 V2000 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 22 20 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 22 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END 3D SDF for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12))Mrv2104 02232422362D 35 35 0 0 1 0 999 V2000 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 22 20 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 22 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > <DATABASE_ID> NP0332563 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C26H46O9/c1-15(2)13-11-9-7-8-10-12-14-18(27)33-22-20(29)19(28)21(30)23(34-25(31)16(3)4)24(22)35-26(32)17(5)6/h15-17,19-24,28-30H,7-14H2,1-6H3/t19-,20-,21+,22+,23-,24+/m1/s1 > <INCHI_KEY> WFZVKWMBYUFKOS-VXAMWORUSA-N > <FORMULA> C26H46O9 > <MOLECULAR_WEIGHT> 502.645 > <EXACT_MASS> 502.314183061 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.43396521209857 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 10-methylundecanoate > <JCHEM_LOGP> 4.572515093000001 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.46365232056939 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.561446317366604 > <JCHEM_PKA_STRONGEST_BASIC> -3.6472317288166827 > <JCHEM_POLAR_SURFACE_AREA> 139.59000000000003 > <JCHEM_REFRACTIVITY> 127.61579999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 10-methylundecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12))HEADER PROTEIN 23-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-24 0 HETATM 1 C UNK 0 -6.668 -13.090 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 -15.400 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -13.090 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.334 -13.090 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.001 -13.090 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.668 -13.090 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 8.002 -13.860 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 9.336 -13.090 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 8.002 -10.780 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 10.669 -10.780 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 13.337 -10.780 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 12.003 -13.090 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 13.337 -13.860 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 14.670 -13.090 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.338 -13.090 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.004 -15.400 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 10.669 -15.400 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 8.002 -15.400 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.002 -18.480 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 29 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 29 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 22 15 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 MASTER 0 0 0 0 0 0 0 0 35 0 70 0 END SMILES for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12))CC(C)CCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C INCHI for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12))InChI=1S/C26H46O9/c1-15(2)13-11-9-7-8-10-12-14-18(27)33-22-20(29)19(28)21(30)23(34-25(31)16(3)4)24(22)35-26(32)17(5)6/h15-17,19-24,28-30H,7-14H2,1-6H3/t19-,20-,21+,22+,23-,24+/m1/s1 3D Structure for NP0332563 (Triacyl myo-inositol I3:20(i4,i4,i12)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H46O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.6450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.31418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 10-methylundecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 10-methylundecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H46O9/c1-15(2)13-11-9-7-8-10-12-14-18(27)33-22-20(29)19(28)21(30)23(34-25(31)16(3)4)24(22)35-26(32)17(5)6/h15-17,19-24,28-30H,7-14H2,1-6H3/t19-,20-,21+,22+,23-,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WFZVKWMBYUFKOS-VXAMWORUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |