Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA006934
PROPERTIES
| NPAID | NPA006934 |
|---|---|
| CLUSTER ID | 364 |
| NODE ID | 328 |
| NAME | Pneumocandin B1 |
| FORMULA | C50H80N8O16 |
| MOLECULAR WEIGHT (Da) | 1049.2300 |
| ACCURATE MASS (Da) | 1048.5692 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Glarea |
| ORIGIN SPECIES | lozoyensis |
| InChIKey | UBEYULPDJZYEFA-AVMWGXBGSA-N |
| InChI | InChI=1S/C50H80N8O16/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-40(67)52-32-23-38(65)47(71)56-48(72)43-35(62)18-19-57(43)50(74)42(37(64)24-39(51)66)55-45(69)33(22-36(63)29-14-16-30(60)17-15-29)53-46(70)34-21-31(61)25-58(34)49(73)41(28(4)59)54-44(32)68/h14-17,26-28,31-38,41-43,47,59-65,71H,5-13,18-25H2,1-4H3,(H2,51,66)(H,52,67)(H,53,70)(H,54,68)(H,55,69)(H,56,72)/t26-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,41-,42-,43-,47+/m0/s1 |
| SMILES | CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)C[C@H](C4=CC=C(C=C4)O)O)[C@@H](CC(=O)N)O)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Schwartz, Robert E; Sesin, David F; Joshua, Henry; Wilson, Kenneth E; Kempf, August J; Goklen, Kent A; Kuehner, Daniel; Gailliot, Patrick; Gleason, Carolyn; WHITE, RAYMOND; others Pneumocandins from Zalerion arboricola. I. DISCOVERY AND ISOLATION Journal of Antibiotics 1992 45 (12) 1853-1866. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.45.1853 | PMID | 1490876 |
