Pelargonidin 3-O-glucosyl-rutinoside
PubChem CID: 131751479
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| Compound Synonyms | Pelargonidin 3-O-glucosyl-rutinoside, Pelargonidin 3-(2glu glucosylrutinoside), CHEBI:180781, DTXSID301341474, Pelargonidin 3-glucosyl-rutinoside, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 52.0 |
| Description | Isolated from fruits of raspberry (Rubus idaeus). Pelargonidin 3-(2gluglucosylrutinoside) is found in fruits and red raspberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H41O19+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGSWCXGIDLPEGH-HVZHPKBVSA-O |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Pelargonidin 3-(2gluglucosylrutinoside), Pelargonidin 3-glucosyl-rutinoside, Pelargonidin 3-O-glucosyl-rutinoside |
| Compound Name | Pelargonidin 3-O-glucosyl-rutinoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.224 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 741.224 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 741.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.1173587076923122 |
| Inchi | InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients