Bersimoside I
PubChem CID: 131752608
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| Compound Synonyms | Bersimoside I |
|---|---|
| Topological Polar Surface Area | 453.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | OGJALRFDUFLIDX-UHFFFAOYSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | Bersimoside I |
| Heavy Atom Count | 88.0 |
| Compound Name | Bersimoside I |
| Description | Constituent of the seeds of Trifolium incarnatum (crimson clover). Bersimoside I is found in tea and common pea. |
| Exact Mass | 1266.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.62 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1267.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(20-62)81-52)87-51-44(76)38(70)34(66)26(19-61)80-51/h9,23,25-48,50-54,61-76H,10-22H2,1-8H3,(H,77,78) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C60H98O28 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all