Hypericin

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Systematic / IUPAC Name: 1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione

ID: Reference7858

Other Names: Cyclo werrol;
Cyclosan;
Cyclo-werol;
Hipericina;
Hypericine ; more

Formula: C30H16O8

Spectral Data

Hypericin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 3569
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 5/1/2018 7:09:53 AM
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Identificators

InChI InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3
InChI Key BTXNYTINYBABQR-UHFFFAOYSA-N
Canonical SMILES CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C=C(C7=C6C5=C3C8=C7C(=CC(=C8C2=O)O)O)O)O)O
CAS 548049
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Other Names Cyclo werrol;
Cyclosan;
Cyclo-werol;
Hipericina;
Hypericine;
Hypericum red;
Hyperizin;
Mycoporphyrin;
Vimrxyn;
1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro(1,10,9,8-opqra)perylene-7,14-dione;
1:6:8:10:11:13-Hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione;
4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron;
4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone;
Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-

In Other Databases

HMDb HMDB34271
DrugBank DB13014
ChemIDPlus 000548049; 548049
ChemSpider 4444511
Wikipedia Hypericin
PubChem 5281051
ChEMBL CHEMBL286494
KEGG C07606
ChEBI CHEBI:5835