actinorhodin

Chemical Formula:

C₃₂H₂₄O₁₄

Molecular Weight:

632.533 Daltons

Monoisotopic Mass:

634.132255544 Daltons

SMILES:

CC3(C2(C(C1(C(=C(C=C(C=1C(C=2C[CH](CC(=O)[O-])O3)=O)O)C4(C=C(C5(=C(C=4O)C(C6(C(C)O[CH](CC(=O)[O-])CC(C5=O)=6))=O))O))O))=O))

InChI:

1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/t9-,10-,11+,12+/m1/s1

InChIKey:

VTIKDEXOEJDMJP-WYUUTHIRSA-L

Databases

MetaCyc: CPD1A0-6123

PubChem (CID): 91819934 135926563

MetaboLights: MTBLC2448

ChEBI: 2448

KEGG: C06691

Seed: cpd04092

MetaNetX: MNXM40192