precursor

Showing entry for Sanguiin H-2

Identification

PhytoHub ID
PHUB000747
Name
Sanguiin H-2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1104.753
Monoisotopic Mass
1104.09275425
Chemical Formula
C48H32O31
IUPAC Name
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
InChI Key
VQIUUNUVZNWSSC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)
SMILES
OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.34e+00 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
3.63
Hydrogen Acceptors
25
Hydrogen Donors
18
Rotatable Bond Count
6
Polar Surface Area
531.1700000000002
Refractivity
250.36210000000003
Polarizability
95.1651893099582
Formal Charge
0
Physiological Charge
-4
pKa (strongest basic)
-6.175669033838551
pKa (strongest acidic)
3.9208762645692095
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

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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