candicidin III

Chemical Formula:

C₅₉H₈₄N₂O₁₈

Molecular Weight:

1109.315 Daltons

Monoisotopic Mass:

1109.5797389367 Daltons

SMILES:

CC3(C=CC=CC=CC=CC=CC=CC=CC(OC1(OC(C)C(O)C([N+])C(O)1))CC2(OC(O)(CC(O)C2C(=O)[O-])CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC3C(C)CC(C)C(O)CC(=O)C4(C=CC(N)=CC=4)))

InChI:

1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1

InChIKey:

YKSVGLFNJPQDJE-NINSUVFSSA-N

Synonyms

candicidin D
candicidin D1
levorin A₂
FR-008-III

Databases

MetaCyc: CPD-13108

MetaboLights: MTBLC3349

HMDB: HMDB15283

DRUGBANK: DB01152

ChEBI: 3349

PubChem (CID): 52940135

KEGG: C06690

Seed: cpd04091

MetaNetX: MNXM45369