Standard Compound Records

Database Entry: cq_06341

2D-Structure

3D-Structure

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Basic Information

Name:Fumagillin
Synonyms:Fumagillin;23110-15-8;C09668;10-[[(3S,4S,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid
Molecular Weight:458.54396
Formula:C26H34O7
CAS:23110-15-8
Isomeric SMILES:CC(=CCC1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)\C=C\C=C\C=C\C=C\C(=O)O)OC)C
Canonical SMILES:CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
InChI:InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20+,23-,24-,25-,26+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.255 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.79 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C09668
PubChem SID:11858
PubChem CID:5281518
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|FUG|
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
1C4675365,58,40,61262654.4N_AN_AN_A
2C3655167,66,64,34242442.4N_AN_AN_A
3C2584467,40,23,24171752.5N_AN_AN_A
4O402767,583131N_AN_AN_AN_A
5C2614767,60,29,30161629.4N_AN_AN_A
6C4665265,63,41,57252558.7N_AN_AN_A
7C3645065,62,39,33232377.4N_AN_AN_A
8C2604661,62,27,28151521.1N_AN_AN_A
9C3634966,41,59,32202062.9N_AN_AN_A
10O412866,633333N_AN_AN_AN_A
11C1574366,20,21,223319.2N_AN_AN_A
12C3624864,60,38,31191977.5N_AN_AN_A
13O392664,543030N_AN_AN_AN_A
14C2594563,52,25,26141426.5N_AN_AN_A
15O382562,513232N_AN_AN_AN_A
16C1544139,11,12,134457.4N_AN_AN_A
17C3523959,53,101313127.0N_AN_AN_A
18C4513838,49,362222166.5N_AN_AN_A
19C4534052,55,561818131.5N_AN_AN_A
20C3493651,47,91212118.0N_AN_AN_A
21O3623512929N_AN_AN_AN_A
22C1554253,14,15,161125.6N_AN_AN_A
23C1564253,17,18,192119.6N_AN_AN_A
24C3473449,45,71010144.5N_AN_AN_A
25C3453247,43,588130.5N_AN_AN_A
26C3433045,42,366130.5N_AN_AN_A
27C3422943,44,255130.5N_AN_AN_A
28C3443142,46,477130.5N_AN_AN_A
29C3463344,48,699147.0N_AN_AN_A
30C3483546,50,81111117.5N_AN_AN_A
31C4503748,37,352121170.5N_AN_AN_A
32O372450,12727N_AN_AN_AN_A
33O3522502827N_AN_AN_AN_A
34H342165N_AN_A2.37N_AN_AN_A
35H231458N_AN_A2.335N_AN_AN_A
36H241458N_AN_A2.585N_AN_AN_A
37H291761N_AN_A1.405N_AN_AN_A
38H301761N_AN_A1.655N_AN_AN_A
39H332064N_AN_A3.37N_AN_AN_A
40H271660N_AN_A1.555N_AN_AN_A
41H281660N_AN_A1.805N_AN_AN_A
42H321963N_AN_A2.55N_AN_AN_A
43H201357N_AN_A1.31N_AN_AN_A
44H211357N_AN_A1.31N_AN_AN_A
45H221357N_AN_A1.31N_AN_AN_A
46H311862N_AN_A4.23N_AN_AN_A
47H251559N_AN_A1.965N_AN_AN_A
48H261559N_AN_A2.215N_AN_AN_A
49H111154N_AN_A3.24N_AN_AN_A
50H121154N_AN_A3.24N_AN_AN_A
51H131154N_AN_A3.24N_AN_AN_A
52H141255N_AN_A1.71N_AN_AN_A
53H151255N_AN_A1.71N_AN_AN_A
54H161255N_AN_A1.71N_AN_AN_A
55H171256N_AN_A1.71N_AN_AN_A
56H181256N_AN_A1.71N_AN_AN_A
57H191256N_AN_A1.71N_AN_AN_A
58H101052N_AN_A5.2N_AN_AN_A
59H9949N_AN_A6.05N_AN_AN_A
60H7747N_AN_A7.5N_AN_AN_A
61H5545N_AN_A6.51N_AN_AN_A
62H3343N_AN_A6.51N_AN_AN_A
63H2242N_AN_A6.51N_AN_AN_A
64H4444N_AN_A6.51N_AN_AN_A
65H6646N_AN_A7.47N_AN_AN_A
66H8848N_AN_A6.07N_AN_AN_A
67H1137N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:458.230453446
C13N14 Mass data:484.317679229
C12N15 Mass data:458.230453446
C13N15 Mass data:484.317679229

Miscellanea

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