(Q105129069)

English

[(3S,4aR,6aR,6bS,8aS,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-tetradecahydropicen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

588.417860272 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3S,4aR,6aR,6bS,8aS,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-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from InChIKey

3-O-(E)-Coumaroylerythrodiol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

Oleana-12-ene-3beta,28-diol 3-[(Z)-3-(4-hydroxyphenyl)propenoate]

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₆O₄

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(CO)CCC43C)C1(C)C)C=CC6=CC=C(O)C=C6

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isomeric SMILES

CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1

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found in taxon

Casuarina equisetifolia

1 reference

stated in

Coumaroyl triterpenes from Casuarina equisetifolia

Identifiers

InChI

InChI=1S/C39H56O4/c1-34(2)20-22-39(25-40)23-21-37(6)28(29(39)24-34)13-14-31-36(5)18-17-32(35(3,4)30(36)16-19-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-13,15,29-32,40-41H,14,16-25H2,1-7H3/b15-10+/t29-,30+,31-,32+,36+,37-,38-,39-/m1/s1

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InChIKey

JIHRTYNJAACOFO-UULSFGPOSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105129069)

[(3S,4aR,6aR,6bS,8aS,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-tetradecahydropicen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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