Showing NP-Card for (3S,14R)-3β-formyloxy-12-en-27-oic acid (NP0331676)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-06-08 16:11:03 UTC | |||||||||||||||
Updated at | 2024-05-13 01:10:35 UTC | |||||||||||||||
NP-MRD ID | NP0331676 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (3S,14R)-3β-formyloxy-12-en-27-oic acid | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid)Mrv1652306082318112D 35 39 0 0 1 0 999 V2000 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 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 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 11 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 22 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 M END 3D SDF for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid)Mrv1652306082318112D 35 39 0 0 1 0 999 V2000 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 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 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 11 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 22 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 M END > <DATABASE_ID> NP0331676 > <DATABASE_NAME> NP-MRD > <SMILES> CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC=O)C(C)(C)C5CC[C@@]34C)C2C1 > <INCHI_IDENTIFIER> InChI=1S/C31H48O4/c1-26(2)14-15-28(5)16-17-31(25(33)34)20(21(28)18-26)8-9-23-29(6)12-11-24(35-19-32)27(3,4)22(29)10-13-30(23,31)7/h8,19,21-24H,9-18H2,1-7H3,(H,33,34)/t21?,22?,23?,24-,28+,29-,30+,31+/m0/s1 > <INCHI_KEY> IRXIKEPAJYCMDC-GRZNOTCYSA-N > <FORMULA> C31H48O4 > <MOLECULAR_WEIGHT> 484.721 > <EXACT_MASS> 484.355260026 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 57.265336605345354 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4aR,6aR,6bR,10S,12aR)-10-(formyloxy)-2,2,4a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid > <JCHEM_LOGP> 6.987260135666668 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.737038341575542 > <JCHEM_PKA_STRONGEST_BASIC> -6.826385973914416 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 138.28549999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (4aR,6aR,6bR,10S,12aR)-10-(formyloxy)-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-6a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid)HEADER PROTEIN 08-JUN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-JUN-23 0 HETATM 1 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 5.184 4.771 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 7.200 4.343 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.831 -2.080 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.883 -1.090 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.076 3.620 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.791 2.630 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 15.964 -0.564 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 8 35 CONECT 3 2 4 27 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 12 CONECT 7 6 CONECT 8 6 2 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 20 CONECT 12 11 6 13 16 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 12 17 CONECT 17 16 18 CONECT 18 17 19 20 26 CONECT 19 18 CONECT 20 18 11 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 CONECT 26 25 18 CONECT 27 3 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 31 34 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 CONECT 34 30 35 CONECT 35 34 2 MASTER 0 0 0 0 0 0 0 0 35 0 78 0 END SMILES for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid)CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC=O)C(C)(C)C5CC[C@@]34C)C2C1 INCHI for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid)InChI=1S/C31H48O4/c1-26(2)14-15-28(5)16-17-31(25(33)34)20(21(28)18-26)8-9-23-29(6)12-11-24(35-19-32)27(3,4)22(29)10-13-30(23,31)7/h8,19,21-24H,9-18H2,1-7H3,(H,33,34)/t21?,22?,23?,24-,28+,29-,30+,31+/m0/s1 3D Structure for NP0331676 ((3S,14R)-3β-formyloxy-12-en-27-oic acid) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C31H48O4 | |||||||||||||||
Average Mass | 484.7210 Da | |||||||||||||||
Monoisotopic Mass | 484.35526 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC=O)C(C)(C)C5CC[C@@]34C)C2C1 | |||||||||||||||
InChI Identifier | InChI=1S/C31H48O4/c1-26(2)14-15-28(5)16-17-31(25(33)34)20(21(28)18-26)8-9-23-29(6)12-11-24(35-19-32)27(3,4)22(29)10-13-30(23,31)7/h8,19,21-24H,9-18H2,1-7H3,(H,33,34)/t21?,22?,23?,24-,28+,29-,30+,31+/m0/s1 | |||||||||||||||
InChI Key | IRXIKEPAJYCMDC-GRZNOTCYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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Species of Origin |
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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 | |||||||||||||||
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General References |
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