precursor

Showing entry for Rebaudioside D

Identification

PhytoHub ID
PHUB002069
Name
Rebaudioside D
Systematic Name
Not Available
Synonyms
  • (-)-Rebaudioside D
  • Reb D
  • Reb-D
  • Rebaudioside D, (-)-
  • Rebaudioside-D
CAS Number
63279-13-0
Average Mass
1129.162
Monoisotopic Mass
1128.483611936
Chemical Formula
C50H80O28
IUPAC Name
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
InChI Key
RPYRMTHVSUWHSV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3
SMILES
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.30e+01 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
-1.89
Hydrogen Acceptors
27
Hydrogen Donors
17
Rotatable Bond Count
16
Polar Surface Area
453.28000000000014
Refractivity
250.97610000000012
Polarizability
113.41551895841187
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6555430198915224
pKa (strongest acidic)
11.750581418900856
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
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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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