Standard Compound Records

Database Entry: cq_00654

2D-Structure

3D-Structure

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Basic Information

Name:Sterigmatocystin
Synonyms:Sterigmatocystin;10048-13-2;C00961
Molecular Weight:324.28428
Formula:C18H12O6
CAS:10048-13-2
Isomeric SMILES:COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
Canonical SMILES:COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
InChI:InChI=1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1.44 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.81 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00961
PubChem SID:4212
PubChem CID:5280389
ChemIDplus:
CHEBI:18227
HMDB:
PDB Component ID:
MetaCyc ID:|STERIGMATOCYSTIN|
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
1H121036N_AN_A4.31N_AN_AN_A
2H11935N_AN_A6.78N_AN_AN_A
3C1343217,8,9,101155.8N_AN_AN_A
4C3201821,22,322133.5N_AN_AN_A
5C3211920,26,433108.5N_AN_AN_A
6C3222020,27,544110.0N_AN_AN_A
7C3232129,28,67793.2N_AN_AN_A
8C3252319,36,755100.0N_AN_AN_A
9C3191725,16,266149.0N_AN_AN_A
10C4262421,31,1499162.0N_AN_AN_A
11C4272522,31,151010157.0N_AN_AN_A
12C4292723,33,181212165.0N_AN_AN_A
13C4282623,32,171111159.0N_AN_AN_A
14C4312926,27,241414110.0N_AN_AN_A
15C4323028,24,30151599.8N_AN_AN_A
16C4333129,30,361313106.5N_AN_AN_A
17C4242231,32,131616182.0N_AN_AN_A
18C4302832,33,151717155.5N_AN_AN_A
19C3363412,25,33,358844.9N_AN_AN_A
20C3353311,36,16,18181896.6N_AN_AN_A
21O141226,11919N_AN_AN_AN_A
22O1311242020N_AN_AN_AN_A
23O151327,302323N_AN_AN_AN_A
24O161419,352222N_AN_AN_AN_A
25O181629,352424N_AN_AN_AN_A
26O171534,282121N_AN_AN_AN_A
27H8834N_AN_A3.73N_AN_AN_A
28H9834N_AN_A3.73N_AN_AN_A
29H10834N_AN_A3.73N_AN_AN_A
30H2219N_AN_A6.22N_AN_AN_A
31H3320N_AN_A7.24N_AN_AN_A
32H4421N_AN_A6.55N_AN_AN_A
33H5522N_AN_A6.58N_AN_AN_A
34H6623N_AN_A6.05N_AN_AN_A
35H7725N_AN_A4.82N_AN_AN_A
36H1114N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:324.063388118
C13N14 Mass data:342.123775198
C12N15 Mass data:324.063388118
C13N15 Mass data:342.123775198

Miscellanea

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