Protocrocin
PubChem CID: 157009908
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| Compound Synonyms | Protocrocin |
|---|---|
| Topological Polar Surface Area | 556.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Inchi Key | GNMYUWZJQKELSW-LNKLRUIQSA-N |
| Rotatable Bond Count | 28.0 |
| Heavy Atom Count | 110.0 |
| Compound Name | Protocrocin |
| Description | Protocrocin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Protocrocin can be found in saffron, which makes protocrocin a potential biomarker for the consumption of this food product. |
| Exact Mass | 1572.73 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1572.73 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3140.0 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1573.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(1Z,3E,5E,7E,9Z,11E,13E,15Z,17Z)-4,7,12,15-tetramethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-[2,6,6-trimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-18-[2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1 |
| Smiles | CC1=C(C(CC(C1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)(C)C)/C=C(/C=C(\C)/C=C/C(=C/C=C\C=C(/C)\C=C\C(=C/C(=C/C3=C(CC(CC3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)/O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)\C)/C)\O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O |
| Xlogp | -1.3 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C76H116O34 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all