1. Primary Information
| English name: | D-Octamannuronic acid |
| CAS No.: | 862694-98-2 |
| Molecular formula: | C48H66O49 |
| Molecular weight: | 1427.0 g/mol |
| SMILES: | C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(C(C(OC5C(=O)O)OC6C(C(C(OC6C(=O)O)OC7C(C(C(OC7C(=O)O)OC8C(C(C(OC8C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | HPLC≥93% | 2240 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C48H66O49/c49-1-2(50)25(33(66)67)91-42(11(1)59)85-19-4(52)13(61)44(93-27(19)35(70)71)87-21-6(54)15(63)46(95-29(21)37(74)75)89-23-8(56)17(65)48(97-31(23)39(78)79)90-24-9(57)16(64)47(96-32(24)40(80)81)88-22-7(55)14(62)45(94-30(22)38(76)77)86-20-5(53)12(60)43(92-28(20)36(72)73)84-18-3(51)10(58)41(82)83-26(18)34(68)69/h1-32,41-65,82H,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t1-,2-,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
4.3 InChIKey
TYKJWORTIBLUFL-KNFIUSBISA-N
4.4 Canonical SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(C(C(OC5C(=O)O)OC6C(C(C(OC6C(=O)O)OC7C(C(C(OC7C(=O)O)OC8C(C(C(OC8C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O
4.5 Isomeric SMILES
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@@H]([C@@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@@H]([C@@H](O[C@@H]5C(=O)O)O[C@H]6[C@@H]([C@@H]([C@@H](O[C@@H]6C(=O)O)O[C@H]7[C@@H]([C@@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@@H]([C@@H](O[C@@H]8C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O
