Raffinose
PubChem CID: 439242
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| Compound Synonyms | RAFFINOSE, Melitose, D-Raffinose, 512-69-6, Gossypose, d-(+)-Raffinose, Melitriose, 6G-alpha-D-galactosylsucrose, rafinose, raflinose, CHEBI:16634, Raffinose, pure, NSC 2025, UNII-N5O3QU595M, NSC 170228, N5O3QU595M, AI3-19427, EINECS 208-146-9, beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside, DTXSID8041111, NSC-2025, NSC-170228, Raffinose hydrate, alpha-D-glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->2)-beta-D-Fruf, alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside, alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-, hydrate, beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-, pentahydrate, delta-Raffinose, NSC170228, (2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5R,6R)-6-((2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-3,4,5-trihydroxy-oxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Raffinose (8CI), Melitriose, Raffinose, delta-(+)-Raffinose, RAFFINOSE [MI], bmse000221, RAFFINOSE [WHO-DD], SCHEMBL33743, CHEMBL603717, 6G-alpha-delta-galactosylsucrose, DTXCID6021111, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1.fwdarw.6)-, HY-N7088, BDBM50598573, s5155, AKOS025393299, BS-9703, CCG-269725, OR06197, CS-0081719, NS00004142, R0002, C00492, Q410005, 720EEA6C-2455-46E5-9CFA-A6800C4E0D6F, alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf, alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf, .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-(1->6)-, 1,6-a-D-Raffinose pentahydrate, Melitose Pentahydrate, Raffinose, Raffinose pentahydrate, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-, alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1>6)- (9CI), O-alpha-D-Galactopyranosyl(1,6)-O-alpha-D-glucopyranosyl-(1,2)-beta-D-fructofuranoside, (2R,3R,4S,5S,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yloxy)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol, (2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-DIHYDROXY-2,5-BIS(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, .BETA.-D-FRUCTOFURANOSYL-O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.ALPHA.-D-GLUCOPYRANOSIDE, 208-146-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | P06280 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUPFEKGTMRGPLJ-ZQSKZDJDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.343 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | -3.123 |
| Synonyms | 6g-alpha-D-Galactosylsucrose, alpha-D-Galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside, alpha-D-Galp-(1->6)-alpha-D-GLCP-(12)-beta-D-fruf, Gossypose, Melitose, Melitriose, Rafinose, Raflinose, 6g-a-D-Galactosylsucrose, 6g-Α-D-galactosylsucrose, a-D-Galactopyranosyl-(1->6)-a-D-glucopyranosyl b-D-fructofuranoside, Α-D-galactopyranosyl-(1->6)-α-D-glucopyranosyl β-D-fructofuranoside, a-D-Galp-(1->6)-a-D-GLCP-(12)-b-D-fruf, Α-D-galp-(1->6)-α-D-GLCP-(12)-β-D-fruf, D-(+)-Raffinose, D-Raffinose, beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1→6)-alpha-D-glucopyranoside, Β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-α-D-glucopyranoside, Raffinose, raffinose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Raffinose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 1.2459843999999993 |
| Inchi | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/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)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Concinna (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
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FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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