12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA (Q27131455)

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

7 October 2016

chemical formula

C₅₉H₁₀₈N₂O₂₄

1 reference

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N)O)O)C(CCCCCCCCCC5CC5CCCCCC)O)O

1 reference

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCC[C@@H](C(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N)O)O)C(CCCCCCCCCC5CC5CCCCCC)O)O

1 reference

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

InChI=1S/C59H108N2O24/c1-3-5-7-9-10-11-12-15-19-23-27-37(65)54(75)61-35(36(64)26-22-18-16-13-14-17-21-25-34-28-33(34)24-20-8-6-4-2)31-78-57-50(74)48(72)51(53(85-57)55(76)77)83-56-41(60)45(69)44(68)40(82-56)32-79-59-52(47(71)43(67)39(30-63)81-59)84-58-49(73)46(70)42(66)38(29-62)80-58/h33-53,56-59,62-74H,3-32,60H2,1-2H3,(H,61,75)(H,76,77)/t33?,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50+,51-,52+,53-,56+,57-,58+,59-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

DGQHPSAPPOUWQY-IHLGJREHSA-N

2 references

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

12-(2-Hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-gluc (English)

7 October 2016

1 reference

12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid (English)

7 October 2016

ChEBI ID

61854

mapping relation type

1 reference