| SpectraBase Compound ID | 6XPQhWniy6Q |
|---|---|
| InChI | InChI=1S/C62H98O15P4/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)73-78(63,64)65)75-80(69,70)77-81(71,72)76-60-52(12)54(62(74-79(66,67)68)58-38-16-14-36-56(58)60)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,69,70)(H,71,72)(H2,63,64,65)(H2,66,67,68)/b49-39+,50-40+ |
| InChIKey | ANPSVOTVSUIJPN-XZRFTTNYSA-N |
| Mol Weight | 1207.3 g/mol |
| Molecular Formula | C62H98O15P4 |
| Exact Mass | 1206.58562 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jmx4rBBrtDh |
|---|---|
| Name | Dihydrovitamin K1, symmetrical pyrophosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1206.585620433 u |
| Formula | C62H98O15P4 |
| InChI | InChI=1S/C62H98O15P4/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)73-78(63,64)65)75-80(69,70)77-81(71,72)76-60-52(12)54(62(74-79(66,67)68)58-38-16-14-36-56(58)60)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,69,70)(H,71,72)(H2,63,64,65)(H2,66,67,68)/b49-39+,50-40+ |
| InChIKey | ANPSVOTVSUIJPN-XZRFTTNYSA-N |
| Molecular Weight | 1207.346 g/mol |
| SMILES | OP(OP(Oc1c2ccccc2c(c(c1C)C\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C)OP(O)(=O)O)(=O)O)(Oc1c(c(c(c2c1cccc2)OP(O)(=O)O)C\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C)C)=O |