SCS-C003212
DGDG 36:8
Pathway: Fatty acids
Superclass: Glycerolipids
Class: Glycosyldiacylglycerols
Glycoside
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Amphidinium carterae
(NA)
Kingdom
NA
Phylum
Alveolata
Class
Dinophyceae
Order
Amphidiniales
Family
Amphidiniaceae
Genus
Amphidinium
Species
Amphidinium carterae
Hainan Island
DOI:
10.1248/cpb.53.330
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
933.2 Da
Threshold ≤ 500
ALogP
5.81
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
4 violations (MW, ALogP, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C51H80O15
Molecular Weight:
933.1860 Da
SMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey:
VXOQBABFAYTJKD-LAAVQGTGSA-N
InChI:
InChI=1S/C51H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,23-26,39-41,44-52,55-60H,3-4,9-10,15-16,21-22,27-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
Calculated Properties
ALogP:
5.813 lipophilicity
TPSA:
231.13 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
15
Rotatable Bonds:
34
Ring Count:
2
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.6471 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003212
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
Glycosyldiacylglycerols
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.