Showing NP-Card for Triacyl myo-inositol I3:22(i4,i4,3-OH-i14) (NP0332573)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-24 20:06:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:11:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332573 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Triacyl myo-inositol I3:22(i4,i4,3-OH-i14) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14))Mrv2104 02242420062D 38 38 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 6 0 0 0 6 9 1 1 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 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 10 25 2 0 0 0 0 5 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 2 0 0 0 0 4 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 2 0 0 0 0 3 38 1 6 0 0 0 M END 3D SDF for NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14))Mrv2104 02242420062D 38 38 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 6 0 0 0 6 9 1 1 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 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 10 25 2 0 0 0 0 5 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 2 0 0 0 0 4 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 2 0 0 0 0 3 38 1 6 0 0 0 M END > <DATABASE_ID> NP0332573 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CCCCCCCCC(O)CC(=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/C28H50O10/c1-16(2)13-11-9-7-8-10-12-14-19(29)15-20(30)36-24-22(32)21(31)23(33)25(37-27(34)17(3)4)26(24)38-28(35)18(5)6/h16-19,21-26,29,31-33H,7-15H2,1-6H3/t19?,21-,22-,23+,24+,25-,26+/m1/s1 > <INCHI_KEY> REKBIFNRGXIEET-JXDFUSHMSA-N > <FORMULA> C28H50O10 > <MOLECULAR_WEIGHT> 546.698 > <EXACT_MASS> 546.34039781 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 61.31972199754782 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <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 3-hydroxy-12-methyltridecanoate > <JCHEM_LOGP> 4.230841356000001 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.452782065471203 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.559866765851528 > <JCHEM_PKA_STRONGEST_BASIC> -2.7987592727147357 > <JCHEM_POLAR_SURFACE_AREA> 159.82000000000002 > <JCHEM_REFRACTIVITY> 138.3333 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <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 3-hydroxy-12-methyltridecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14))HEADER PROTEIN 24-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-24 0 HETATM 1 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.670 2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.338 2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.672 1.540 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.005 2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.339 1.540 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.005 3.850 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 6.160 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 38 CONECT 4 3 5 32 CONECT 5 4 6 26 CONECT 6 5 7 9 CONECT 7 6 2 8 CONECT 8 7 CONECT 9 6 10 CONECT 10 9 11 25 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 10 CONECT 26 5 27 CONECT 27 26 28 31 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 27 CONECT 32 4 33 CONECT 33 32 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 CONECT 38 3 MASTER 0 0 0 0 0 0 0 0 38 0 76 0 END SMILES for NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14))CC(C)CCCCCCCCC(O)CC(=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 NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14))InChI=1S/C28H50O10/c1-16(2)13-11-9-7-8-10-12-14-19(29)15-20(30)36-24-22(32)21(31)23(33)25(37-27(34)17(3)4)26(24)38-28(35)18(5)6/h16-19,21-26,29,31-33H,7-15H2,1-6H3/t19?,21-,22-,23+,24+,25-,26+/m1/s1 3D Structure for NP0332573 (Triacyl myo-inositol I3:22(i4,i4,3-OH-i14)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H50O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 546.6980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 546.34040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 3-hydroxy-12-methyltridecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 3-hydroxy-12-methyltridecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCC(O)CC(=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/C28H50O10/c1-16(2)13-11-9-7-8-10-12-14-19(29)15-20(30)36-24-22(32)21(31)23(33)25(37-27(34)17(3)4)26(24)38-28(35)18(5)6/h16-19,21-26,29,31-33H,7-15H2,1-6H3/t19?,21-,22-,23+,24+,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | REKBIFNRGXIEET-JXDFUSHMSA-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 |