(Q105266827)

English

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

7,9,10-trihydroxy-9a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-11a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

460.318874508 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₄O₅

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canonical SMILES

O=C(O)C12CC(O)C3C(CC=C4CC(O)CC(O)C43C)C2CCC1C(C)CCC(=C)C(C)C

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isomeric SMILES

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C(=O)O)C(C)C

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found in taxon

Sinularia abrupta

1 reference

stated in

Potent Inhibitors of Histamine Release: Polyhydroxylated Sterols from the Okinawan Soft CoralSinularia abrupta

Sinularia dissecta

2 references

stated in

Sterols in marine invertebrates. 51. Isolation and structure elucidation of C-18 functionalized sterols from the soft coral Sinularia dissecta

stated in

5,8-Epidioxysterols and related derivatives from a Chinese soft coral Sinularia flexibilis

Identifiers

InChI

InChI=1S/C28H44O5/c1-15(2)16(3)6-7-17(4)21-10-11-22-20-9-8-18-12-19(29)13-24(31)27(18,5)25(20)23(30)14-28(21,22)26(32)33/h8,15,17,19-25,29-31H,3,6-7,9-14H2,1-2,4-5H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,25-,27-,28+/m1/s1

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InChIKey

TXKXVNUAAALKHU-YLLDESQYSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

TXKXVNUAAALKHU-YLLDESQYSA-N

1 reference

(Q105266827)

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

Statements

Identifiers

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