Standard Compound Records

Database Entry: cq_06588

2D-Structure

3D-Structure

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Basic Information

Name:Bergenin
Synonyms:Bergenin;3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one;4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone;477-90-7;5956-63-8;Bergenin [JAN]
Molecular Weight:328.27144
Formula:C14H16O9
CAS:477-90-7;5956-63-8
Isomeric SMILES:COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
Canonical SMILES:COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
InChI:InChI=1/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:24.90 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.03 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09919
PubChem SID:208137
PubChem CID:66065
ChemIDplus:000477907
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H12935N_AN_A5.47N_AN_AN_A
2H161339N_AN_A4.53N_AN_AN_A
3C1333023,7,8,91156.4N_AN_AN_A
4C3262331,28,622109.0N_AN_AN_A
5C2343138,20,10,113362.2N_AN_AN_A
6C4312826,32,2744124.5N_AN_AN_A
7C4282526,30,1855144.0N_AN_AN_A
8C4322931,29,3577117.5N_AN_AN_A
9C4292632,30,1999146.0N_AN_AN_A
10C4302728,29,231111146.5N_AN_AN_A
11C3383534,36,25,156680.7N_AN_AN_A
12C3363338,37,21,138871.7N_AN_AN_A
13C3373436,39,22,14101073.1N_AN_AN_A
14C4272431,17,241414169.0N_AN_AN_A
15C3353212,32,39,25121284.1N_AN_AN_A
16C3393616,37,35,24131374.4N_AN_AN_A
17O201734,31515N_AN_AN_AN_A
18O181528,11616N_AN_AN_AN_A
19O191629,21818N_AN_AN_AN_A
20O211836,41717N_AN_AN_AN_A
21O221937,51919N_AN_AN_AN_A
22O1714272020N_AN_AN_AN_A
23O252238,352222N_AN_AN_AN_A
24O242127,392323N_AN_AN_AN_A
25O232033,302121N_AN_AN_AN_A
26H7733N_AN_A3.73N_AN_AN_A
27H8733N_AN_A3.73N_AN_AN_A
28H9733N_AN_A3.73N_AN_AN_A
29H10834N_AN_A3.535N_AN_AN_A
30H11834N_AN_A3.785N_AN_AN_A
31H151238N_AN_A3.76N_AN_AN_A
32H131036N_AN_A3.4N_AN_AN_A
33H141137N_AN_A4.0N_AN_AN_A
34H6626N_AN_A6.84N_AN_AN_A
35H3320N_AN_A4.78N_AN_AN_A
36H1118N_AN_A9.83N_AN_AN_A
37H2219N_AN_A9.83N_AN_AN_A
38H4421N_AN_A4.81N_AN_AN_A
39H5522N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:328.079432113
C13N14 Mass data:342.126399842
C12N15 Mass data:328.079432113
C13N15 Mass data:342.126399842

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug