Standard Compound Records

Database Entry: cq_06417

2D-Structure

3D-Structure

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Basic Information

Name:Verrucarin A;Muconomycin A
Synonyms:Verrucarin A;Muconomycin A;3148-09-2;C09746
Molecular Weight:502.55346
Formula:C27H34O9
CAS:3148-09-2
Isomeric SMILES:C[C@@H]1CCOC(=O)\C=C\C=C/C(=O)O[C@@H]2C[C@@H]3[C@@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
Canonical SMILES:CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
InChI:InChI=1/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.20 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09746
PubChem SID:11934
PubChem CID:5281539
ChemIDplus:
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
1C4685570,66,42,58272766.4N_AN_AN_A
2C4705768,69,65,55252548.0N_AN_AN_A
3C3665368,62,43,33202078.9N_AN_AN_A
4O422968,583434N_AN_AN_AN_A
5C4695670,64,61,57262642.8N_AN_AN_A
6C3655270,62,41,32181867.9N_AN_AN_A
7C1554270,13,14,15337.9N_AN_AN_A
8C2624966,65,28,29131333.1N_AN_AN_A
9O433066,643535N_AN_AN_AN_A
10C3645169,43,50,31191966.9N_AN_AN_A
11C2614869,59,26,27101018.8N_AN_AN_A
12C2574469,40,18,19141464.4N_AN_AN_A
13C3503764,52,61212123.0N_AN_AN_A
14C2594661,52,22,238829.0N_AN_AN_A
15C4523950,59,531616134.0N_AN_AN_A
16H332066N_AN_A3.17N_AN_AN_A
17H311864N_AN_A3.29N_AN_AN_A
18O412865,493636N_AN_AN_AN_A
19C4493641,47,362222166.0N_AN_AN_A
20C3473449,45,577119.5N_AN_AN_A
21O3623492929N_AN_AN_AN_A
22C3453247,44,355142.0N_AN_AN_A
23C3443145,46,244142.0N_AN_AN_A
24C3463344,48,466119.5N_AN_AN_A
25C4483546,39,352121166.0N_AN_AN_A
26O392648,563232N_AN_AN_AN_A
27C2564339,60,16,17111161.9N_AN_AN_A
28C2604756,67,24,259929.5N_AN_AN_A
29C3675460,63,54,34171734.8N_AN_AN_A
30C3635067,38,51,30232376.6N_AN_AN_A
31O382563,13030N_AN_AN_AN_A
32C4513863,37,402424167.5N_AN_AN_A
33O3724513131N_AN_AN_AN_A
34O402757,513333N_AN_AN_AN_A
35C1544167,10,11,122213.9N_AN_AN_A
36C1534052,7,8,91123.4N_AN_AN_A
37O3522482828N_AN_AN_AN_A
38C2584568,42,20,21151543.8N_AN_AN_A
39H321965N_AN_A3.96N_AN_AN_A
40H13955N_AN_A1.16N_AN_AN_A
41H14955N_AN_A1.16N_AN_AN_A
42H15955N_AN_A1.16N_AN_AN_A
43H281662N_AN_A1.755N_AN_AN_A
44H291662N_AN_A2.005N_AN_AN_A
45H261561N_AN_A1.445N_AN_AN_A
46H271561N_AN_A1.695N_AN_AN_A
47H181157N_AN_A3.875N_AN_AN_A
48H191157N_AN_A4.125N_AN_AN_A
49H221359N_AN_A1.91N_AN_AN_A
50H231359N_AN_A2.01N_AN_AN_A
51H161056N_AN_A4.1N_AN_AN_A
52H171056N_AN_A4.2N_AN_AN_A
53H241460N_AN_A1.405N_AN_AN_A
54H251460N_AN_A1.655N_AN_AN_A
55H342167N_AN_A2.37N_AN_AN_A
56H301763N_AN_A4.04N_AN_AN_A
57H10854N_AN_A1.06N_AN_AN_A
58H11854N_AN_A1.06N_AN_AN_A
59H12854N_AN_A1.06N_AN_AN_A
60H7753N_AN_A1.71N_AN_AN_A
61H8753N_AN_A1.71N_AN_AN_A
62H9753N_AN_A1.71N_AN_AN_A
63H201258N_AN_A2.335N_AN_AN_A
64H211258N_AN_A2.585N_AN_AN_A
65H6650N_AN_A5.37N_AN_AN_A
66H5547N_AN_A5.98N_AN_AN_A
67H3345N_AN_A6.95N_AN_AN_A
68H2244N_AN_A7.5N_AN_AN_A
69H4446N_AN_A6.05N_AN_AN_A
70H1138N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:502.22028269
C13N14 Mass data:529.310863311
C12N15 Mass data:502.22028269
C13N15 Mass data:529.310863311

Miscellanea

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