Isopimaric acid
| PubChem CID | 442048 |
| Molecular Formula | C20H30O2 |
| Structure |
|
| Synonyms |
ISOPIMARIC ACID
5835-26-7 4-Epi-isopimaric acid Isopimaric acid A 7,15-Isopimaradien-18-oic Acid CHEBI:6039 (13S)-pimara-7,15-dien-18-oic acid 1E37K85HHK (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (13alpha)-pimara-7,15-dien-18-oic acid Isopimaric Acid(>90%) ISOPIMARICACID (+)-Isopimaric Acid 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)- UNII-1E37K85HHK Micropinic acid Miropinic Acid Neoisodextropimaric acid ISOPIMARIC ACID [MI] SCHEMBL234276 CHEMBL512164 DTXSID9022233 MXYATHGRPJZBNA-KRFUXDQASA-N HY-N3463 Podocarp-7-en-15-oic acid, 13.beta.-methyl-13-vinyl-, (-)- BDBM50340651 MFCD04113116 .DELTA.7,15-ISOPIMARIC ACID AKOS027324383 LMPR0104080010 SB48507 Isopimaric Acid, >=98% (GC), powder DA-48700 MS-24369 CS-0024306 NS00022421 C09118 G13270 (5xi,9xi,13alpha)-Pimara-7,15-dien-18-oic acid Q4198762 PODOCARP-7-EN-15-OIC ACID, 13.BETA.-METHYL-13-VINYL- 7,15-Isopimaradien-18-oic acid; Isopimaric acid A; 7,15-Isopimaric acid 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1theta-(1alpha,4abeta,4balpha,7alpha,10aalpha))- |
Computed Descriptors
| IUPAC Name | (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES | C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C |
| Canonical SMILES | CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C |
| InChI | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 |
| InChIKey | MXYATHGRPJZBNA-KRFUXDQASA-N |
Computed Properties
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| Molecular Weight | 302.5 g/mol |
| XLogP3 | 5.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 302.225 |
| Monoisotopic Mass | 302.225 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 534 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Annotation
2 pairs of Verified P450 and Isopimaric acid
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Dendroctonus ponderosae | CYP6BW1 | X | |
| Dendroctonus ponderosae | CYP6BW3 | X |