(Q105025408)

English

(2R)-2-amino-3-[(2S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

3-[[7alpha-Hydroxy-24-oxo-3beta-[[3-[(4-aminobutyl)amino]propyl]amino]-5alpha-cholestane-26-yl]thio]-2-aminopropanoic acid

1 reference

based on heuristic

inferred from SMILES

2-amino-3-[6-[3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

664.496127656 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₆₈N₄O₄S

0 references

canonical SMILES

O=C(O)C(N)CSCC(C(=O)CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)C

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isomeric SMILES

C[C@H](CSC[C@H](N)C(=O)O)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCN)C[C@@H]1C[C@H]3O

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found in taxon

spiny dogfish shark

1 reference

stated in

Aminosterols from the dogfish shark Squalus acanthias

Identifiers

InChI

InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)/t24-,25-,26-,27+,28-,29+,30+,31+,33-,34+,36+,37-/m1/s1

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InChIKey

HBOQOYRDTBMRAJ-QTTWVLFFSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HBOQOYRDTBMRAJ-QTTWVLFFSA-N

(Q105025408)

(2R)-2-amino-3-[(2S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid

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Identifiers

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