(Q105160825)

English

(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,8,9-tetrol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

Olean-12-ene-3,15,16,22,28-pentol

1 reference

based on heuristic

inferred from SMILES

16beta-Deuterobarringenol A1

1 reference

based on heuristic

inferred from SMILES

mass

490.3658247 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3R,4aR,6aS,6bS,7R,8R,8aS,9S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,8,9-tetrol

1 reference

1 reference

C₃₀H₅₀O₅

0 references

canonical SMILES

OCC12C(O)CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C1O

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isomeric SMILES

CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1

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found in taxon

Camellia sinensis

1 reference

stated in

Caffeine and theanine from cultured cells of Camellia sinensis

Identifiers

InChI

InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19+,20-,21+,22+,23+,24-,27+,28-,29+,30-/m1/s1

0 references

InChIKey

MBKUYULYIBPFSF-IITZZXKJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MBKUYULYIBPFSF-IITZZXKJSA-N

(Q105160825)

(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,8,9-tetrol

Statements

Identifiers

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