| SpectraBase Compound ID | JmcIKaDEIdC |
|---|---|
| InChI | InChI=1S/C62H96O14P4/c1-43(2)23-17-25-45(5)27-19-29-47(7)31-21-33-49(9)39-41-53-51(11)59-55-35-13-15-37-57(55)61(53)73-79(67,68)75-78(65,66)72-60-52(12)54(62(58-38-16-14-36-56(58)60)74-80(69,70)76-77(63,64)71-59)42-40-50(10)34-22-32-48(8)30-20-28-46(6)26-18-24-44(3)4/h13-16,35-40,43-48H,17-34,41-42H2,1-12H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b49-39+,50-40+ |
| InChIKey | FWFXRTXUFJGPKW-XZRFTTNYSA-N |
| Mol Weight | 1189.3 g/mol |
| Molecular Formula | C62H96O14P4 |
| Exact Mass | 1188.575056 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JH0vj4Npi9V |
|---|---|
| Name | Dihydrovitamin K1, cyclic biphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1188.575055749 u |
| Formula | C62H96O14P4 |
| InChI | InChI=1S/C62H96O14P4/c1-43(2)23-17-25-45(5)27-19-29-47(7)31-21-33-49(9)39-41-53-51(11)59-55-35-13-15-37-57(55)61(53)73-79(67,68)75-78(65,66)72-60-52(12)54(62(58-38-16-14-36-56(58)60)74-80(69,70)76-77(63,64)71-59)42-40-50(10)34-22-32-48(8)30-20-28-46(6)26-18-24-44(3)4/h13-16,35-40,43-48H,17-34,41-42H2,1-12H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b49-39+,50-40+ |
| InChIKey | FWFXRTXUFJGPKW-XZRFTTNYSA-N |
| Molecular Weight | 1189.331 g/mol |
| SMILES | OP1(OP(Oc2c3ccccc3c(OP(OP(Oc3c(c(c(O1)c1c3cccc1)C)C\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C)(O)=O)(O)=O)c(c2C\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C)C)(O)=O)=O |