precursor

Showing entry for Geraniin

Identification

PhytoHub ID
PHUB000734
Name
Geraniin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
952.648
Monoisotopic Mass
952.081795642
Chemical Formula
C41H28O27
IUPAC Name
(1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
InChI Key
JQQBXPCJFAKSPG-QWSQOOQLSA-N
InChI Identifier
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m0/s1
SMILES
OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)[C@@]4(O)OC5=C([C@@H]2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.66e+00 g/l
LogS (ALOGPS)
-2.23
LogP (ALOGPS)
2.36
Hydrogen Acceptors
22
Hydrogen Donors
14
Rotatable Bond Count
3
Polar Surface Area
450.25000000000006
Refractivity
210.55629999999988
Polarizability
85.21325460502247
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.554812305450288
pKa (strongest acidic)
7.088326009137934
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydrolyzable tannins
Direct Parent Name
Hydrolyzable tannins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carbonyl hydrates", "Cyclohexenones", "Enoate esters", "Galloyl esters", "Hemiacetals", "Hydrocarbon derivatives", "Lactones", "Macrolides and analogues", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Pentacarboxylic acids and derivatives", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carbonyl group", "Carbonyl hydrate", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromane", "Cyclohexenone", "Dihydroxybenzoic acid", "Enoate ester", "Gallic acid or derivatives", "Galloyl ester", "Hemiacetal", "Hydrocarbon derivative", "Hydrolyzable tannin", "Ketone", "Lactone", "M-hydroxybenzoic acid ester", "Macrolide", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Pentacarboxylic acid or derivatives", "Phenol", "Polyol", "Pyrogallol derivative"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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