PRD_001136
Summary
| Name: | SUGAR (6-MER) |
| Formula: | C57 H82 O26 |
| Fomular weight: | 1183.245 |
| Component type: | peptide-like |
| Polymer sequences: | 1GL, 2GL, CPH, DDA, DDA, ERI |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Description: | Chromomycin A3 is an anthraquinone. It is a glycosidic antibiotic produced at the fermentation of a strain of Streptomyces griseus. It is also called toyomycin. |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-C-[(2S,3R)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-beta-D-lyxo-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-D-xylo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-ribulose |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-[(1S,3S,4R)-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-3-methyl-4,10-bis(oxidanyl)-5-oxidanylidene-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5R,6R)-5-methoxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-methyl-oxan-3-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC1C(O)(C)CC(OC1C)OC2CC(OC(C)C2O)OC3CC(OC(C)C3O)OC8C(=O)c7c(cc6cc(OC5OC(C(OC(=O)C)C(OC4OC(C(OC)C(O)C4)C)C5)C)c(c(O)c6c7O)C)CC8C(OC)C(=O)C(O)C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22?,23?,24?,25?,26?,27?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,46?,47?,48?,52?,53?,54?,55?,56?,57-/m0/s1 |
| InChIKey | InChI | 1.03 | ZYVSOIYQKUDENJ-YFPVUNPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@@H]2C[C@@H](O[C@H](C)[C@@H]2OC(C)=O)Oc3cc4cc5C[C@@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)c5c(O)c4c(O)c3C |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)C[CH](O[CH]1C)O[CH]2C[CH](O[CH](C)[CH]2OC(C)=O)Oc3cc4cc5C[CH]([CH](OC)C(=O)[CH](O)[CH](C)O)[CH](O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6)C(=O)c5c(O)c4c(O)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@H]([C@@H](O6)C)OC(=O)C)(C)O)OC7C[C@H]([C@H]([C@H](O7)C)OC(=O)C)O[C@H]8C[C@H]([C@H]([C@H](O8)C)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C(C(C)O)O)OC)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)OC(=O)C)(C)O)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O |
