Identification

PhytoHub ID
PHUB000179
Name
Nomilin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
514.571
Monoisotopic Mass
514.220282675
Chemical Formula
C28H34O9
IUPAC Name
nomilin
InChI Key
KPDOJFFZKAUIOE-WNGDLQANSA-N
InChI Identifier
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
SMILES
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C3=COC=C3)[C@@]12C
Structure

Calculated Properties

Solubility (ALOGPS)
4.49e-02 g/l
LogS (ALOGPS)
-4.06
LogP (ALOGPS)
3.59
Hydrogen Acceptors
5
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
121.64000000000003
Refractivity
125.60609999999998
Polarizability
51.99720465825283
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.872740283871594
pKa (strongest acidic)
17.84234147796594
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

No spectra information available

Food Sources

NameGroup
Sour orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

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