Showing NP-Card for Borapetic acid B (NP0331654)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-05-31 12:00:18 UTC | |||||||||||||||
Updated at | 2024-05-11 02:07:48 UTC | |||||||||||||||
NP-MRD ID | NP0331654 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Borapetic acid B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331654 (Borapetic acid B)Mrv1652305312314002D 33 35 0 0 1 0 999 V2000 0.0542 -0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -2.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -1.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -3.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 0.5709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4297 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.6655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3837 1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -0.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 2.4135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1091 2.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 1.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6609 2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 3.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 4.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 1.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3201 1.4272 0.0000 H 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 6 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 32 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 1 0 0 0 M END 3D SDF for NP0331654 (Borapetic acid B)Mrv1652305312314002D 33 35 0 0 1 0 999 V2000 0.0542 -0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -2.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -1.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -3.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 0.5709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4297 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.6655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3837 1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -0.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 2.4135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1091 2.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 1.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6609 2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 3.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 4.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 1.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3201 1.4272 0.0000 H 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 6 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 32 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 1 0 0 0 M END > <DATABASE_ID> NP0331654 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C[C@@]([H])(C(=O)O1)[C@@](C)(CC(O)C(=C\C(O)=O)\C(O)=O)[C@]1([H])CCC=C(C(=O)OC)[C@]21C > <INCHI_IDENTIFIER> InChI=1S/C21H26O9/c1-20(9-13(22)10(17(25)26)7-16(23)24)12-8-15(30-19(12)28)21(2)11(18(27)29-3)5-4-6-14(20)21/h5,7,12-15,22H,4,6,8-9H2,1-3H3,(H,23,24)(H,25,26)/b10-7-/t12-,13?,14-,15-,20+,21-/m0/s1 > <INCHI_KEY> IWNLRPDJOXSJOV-WCUMRFAYSA-N > <FORMULA> C21H26O9 > <MOLECULAR_WEIGHT> 422.43 > <EXACT_MASS> 422.157682417 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 41.27954003315982 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2Z)-2-{1-hydroxy-2-[(1S,2R,7S,8S,9R)-3-(methoxycarbonyl)-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-en-8-yl]ethyl}but-2-enedioic acid > <JCHEM_LOGP> 1.3228383089999998 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.831009579744966 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.470213356607133 > <JCHEM_PKA_STRONGEST_BASIC> -3.125671724853807 > <JCHEM_POLAR_SURFACE_AREA> 147.43 > <JCHEM_REFRACTIVITY> 102.4273 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (2Z)-2-{1-hydroxy-2-[(1S,2R,7S,8S,9R)-3-(methoxycarbonyl)-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0^{2,7}]dodec-3-en-8-yl]ethyl}but-2-enedioic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331654 (Borapetic acid B)HEADER PROTEIN 31-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-23 0 HETATM 1 O UNK 0 0.101 -1.274 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.615 -1.557 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.128 -3.009 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.641 -3.291 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 4.154 -4.743 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 4.643 -2.121 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 1.126 -4.179 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.639 -5.631 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 0.637 -6.801 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 3.153 -5.913 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.616 -0.387 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.104 1.066 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.802 0.243 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.634 1.242 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.450 2.548 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 5.980 2.380 0.000 0.00 0.00 O+0 HETATM 17 H UNK 0 4.457 -0.060 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 3.466 3.018 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.482 4.505 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 3.937 4.001 0.000 0.00 0.00 O+0 HETATM 21 H UNK 0 3.120 5.907 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 1.180 3.682 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.234 5.221 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.061 4.594 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.107 6.124 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 1.517 6.744 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 1.685 8.275 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.134 7.035 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.471 3.974 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.639 2.443 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.398 1.532 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.012 2.152 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 2.464 2.664 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 7 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 CONECT 7 3 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 2 12 CONECT 12 11 13 14 32 CONECT 13 12 CONECT 14 12 15 17 18 CONECT 15 14 16 20 CONECT 16 15 CONECT 17 14 CONECT 18 14 19 CONECT 19 18 20 21 22 CONECT 20 19 15 CONECT 21 19 CONECT 22 19 23 24 32 CONECT 23 22 CONECT 24 22 25 29 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 CONECT 28 25 CONECT 29 24 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 22 12 33 CONECT 33 32 MASTER 0 0 0 0 0 0 0 0 33 0 70 0 END SMILES for NP0331654 (Borapetic acid B)[H][C@@]12C[C@@]([H])(C(=O)O1)[C@@](C)(CC(O)C(=C\C(O)=O)\C(O)=O)[C@]1([H])CCC=C(C(=O)OC)[C@]21C INCHI for NP0331654 (Borapetic acid B)InChI=1S/C21H26O9/c1-20(9-13(22)10(17(25)26)7-16(23)24)12-8-15(30-19(12)28)21(2)11(18(27)29-3)5-4-6-14(20)21/h5,7,12-15,22H,4,6,8-9H2,1-3H3,(H,23,24)(H,25,26)/b10-7-/t12-,13?,14-,15-,20+,21-/m0/s1 3D Structure for NP0331654 (Borapetic acid B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C21H26O9 | |||||||||||||||
Average Mass | 422.4300 Da | |||||||||||||||
Monoisotopic Mass | 422.15768 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]12C[C@@]([H])(C(=O)O1)[C@@](C)(CC(O)C(=C\C(O)=O)\C(O)=O)[C@]1([H])CCC=C(C(=O)OC)[C@]21C | |||||||||||||||
InChI Identifier | InChI=1S/C21H26O9/c1-20(9-13(22)10(17(25)26)7-16(23)24)12-8-15(30-19(12)28)21(2)11(18(27)29-3)5-4-6-14(20)21/h5,7,12-15,22H,4,6,8-9H2,1-3H3,(H,23,24)(H,25,26)/b10-7-/t12-,13?,14-,15-,20+,21-/m0/s1 | |||||||||||||||
InChI Key | IWNLRPDJOXSJOV-WCUMRFAYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | Not Available | |||||||||||||||
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