(Q105134561)

English

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-8a-carboxy-12-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

chemical compound

In more languages

Statements

type of chemical entity

0 references

6-[[8a-Carboxy-12-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

664.382262612 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₆O₁₁

0 references

canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6C(O)C(C)(C)CCC6(C(=O)O)CCC54C)C2(C)CO)C(O)C(O)C1O

0 references

isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O

0 references

1 reference

Triterpenoid Saponins of Aquifoliaceous Plants. VIII. Ilexosides XXIX-XXXII from the Leaves of Ilex rotunda Thunb.

Identifiers

InChI=1S/C36H56O11/c1-31(2)13-15-36(30(44)45)16-14-34(5)18(22(36)27(31)41)7-8-20-32(3)11-10-21(33(4,17-37)19(32)9-12-35(20,34)6)46-29-25(40)23(38)24(39)26(47-29)28(42)43/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)/t19-,20-,21+,22-,23+,24+,25-,26+,27+,29-,32+,33+,34-,35-,36+/m1/s1

0 references

JSTDGMUSVYYABL-RSVYNJIISA-N

0 references

1 reference

17 September 2022

based on heuristic

inferred from InChIKey

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