Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA005839
PROPERTIES
| NPAID | NPA005839 |
|---|---|
| CLUSTER ID | 1788 |
| NODE ID | 1182 |
| NAME | Monodechlorovancomycin 2 |
| FORMULA | C66H76ClN9O24 |
| MOLECULAR WEIGHT (Da) | 1414.8260 |
| ACCURATE MASS (Da) | 1413.4692 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Amycolatopsis |
| ORIGIN SPECIES | orientalis |
| InChIKey | VLPGMAYFKJWDJA-CFFSOSBRSA-N |
| InChI | InChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25?,35-,36+,42?,44?,46-,47?,48+,49+,50-,51-,52-,53?,54?,56?,57?,65?,66?/m1/s1 |
| SMILES | CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)NC5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | SUN, LI; LINDBECK, ALINE C.; NILIUS, ANGELA M.; TOWNE, TIMOTHY B.; ZHOU, CASEY CHUN; PAULUS, THOMAS J. Synthesis, Isolation, and Antibacterial Activities of Monodechlorovancomycins Journal of Antibiotics 2004 57 (10) 691-694. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.57.691 | PMID | 15638331 |
