Punicalagin, Technical grade
PubChem CID: 44584733
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| Compound Synonyms | MFCD09838017, Punicalagin, Technical grade, Punicalagin - technical, a pomegranate ellagitannin, Punicalagin, analytical standard, GTPL13430, CHEBI:167695, ZJVUMAFASBFUBG-UYMKNUMKSA-N, GLXC-14665, AKOS037514808, FP33682, FP74904, DA-57235, Punicalagin, (mixture of ?+?) - 98% min, Punicalagin, >=98% (HPLC), from pomegranate, (1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0?,?.0(1)?,(1)?.0(1)(3),(1)?.0(1)?,(2)?.0(1)?,(2)(2).0(2)?,(3)(1).0(3)?,??.0?(1),??.0??,?(2)]pentapentaconta-4,6,8,10(19),11,13(18),16,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone, (63R,64R,64aS,616aR)-14,15,16,22,23,27,28,34,35,36,61,68,69,610,611,612,613-heptadecahydroxy-25,210,63,64,64a,66,615,616a-octahydro-61H-5,8-dioxa-6(4,3)-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecina-2(1,6)-chromeno[5,4,3-cde]chromena-1,3(1,2)-dibenzenacyclononaphane-25,210,66,615,4,9-hexaone |
|---|---|
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C48H28O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJVUMAFASBFUBG-UYMKNUMKSA-N |
| Fcsp3 | 0.125 |
| Logs | -7.745 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.146 |
| Compound Name | Punicalagin, Technical grade |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.458463579487185 |
| Inchi | InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients