| SpectraBase Compound ID | KEldaLfJc7e |
|---|---|
| InChI | InChI=1S/C47H68O4/c1-2-45(48)41-37-33-29-27-28-31-35-39-43-46(49)42-38-34-30-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-32-36-40-44-47(50)51/h1,7,9,19,21,30,32,34,36-37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31,33,35H2,(H,50,51)/b9-7-,21-19-,34-30+,36-32-,41-37+/t45-,46-/m1/s1 |
| InChIKey | BZLCFINUEDERAD-JCPHLTBWSA-N |
| Mol Weight | 697.1 g/mol |
| Molecular Formula | C47H68O4 |
| Exact Mass | 696.511761 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G79K9F9urKB |
|---|---|
| Name | PETROFORMYNIC_ACID_C |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C47H68O4 |
| InChI | InChI=1S/C47H68O4/c1-2-45(48)41-37-33-29-27-28-31-35-39-43-46(49)42-38-34-30-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-32-36-40-44-47(50)51/h1,7,9,19,21,30,32,34,36-37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31,33,35H2,(H,50,51)/b9-7-,21-19-,34-30+,36-32-,41-37+/t45-,46-/m1/s1 |
| InChIKey | BZLCFINUEDERAD-JCPHLTBWSA-N |
| Literature Reference Author | C.OKAMOTO,Y.NAKAO,T.FUJITA,T.IWASHITA,R.W.M.VANSOEST,N.FUSET ANI,S.MATSUNAGA |
| Literature Reference Citation | J.NAT.PROD.,70,1816(2007) |
| Literature Reference DOI | 10.1021/np0702943 |
| Molecular Weight | 697.055 g/mol |
| Sample ID | 31090 |
| Solvent | CD3OD |