Pavetannin C1
PubChem CID: 16165472
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| Compound Synonyms | Pavetannin C1, Pavetannin C 1, CHEBI:180825, DTXSID801317155, 88038-15-7, Epicatechin(4b->6)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin, 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
|---|---|
| Topological Polar Surface Area | 431.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Inchi Key | VFVVDFLDUBZQGX-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Epicatechin(4b->6)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin, Pavetannin C 1, Pavetannin C1 |
| Heavy Atom Count | 84.0 |
| Compound Name | Pavetannin C1 |
| Description | Isolated from Cinnamomum zeylanicum (cinnamon). Pavetannin C1 is found in ceylon cinnamon and herbs and spices. |
| Exact Mass | 1152.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1152.25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2280.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1153.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=C6C(=C(C(=C7)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Xlogp | 4.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C60H48O24 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Zeylanicum (Plant) Rel Props:Source_db:fooddb_chem_all