(Q105128034)

English

(2S)-5-(diaminomethylideneamino)-2-[[5-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]amino]pentanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[(5-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-5-oxopentylidene)amino]-5-carbamimidamidopentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

672.373429244 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₂N₄O₉

0 references

canonical SMILES

CC12CCC(OC(=O)CCCC(=O)NC(CCCNC(=N)N)C(=O)O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

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isomeric SMILES

C[C@]12CC[C@H](OC(=O)CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O

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found in taxon

Bufo bankorensis

1 reference

stated in

Occurrence of marinobufotoxin and telocinobufotoxin homologs in the skin of Bufo bankorensis BORBOUR.

Identifiers

InChI

InChI=1S/C35H52N4O9/c1-32-14-10-22(48-29(42)7-3-6-27(40)39-26(30(43)44)5-4-18-38-31(36)37)19-34(32,45)16-12-25-24(32)11-15-33(2)23(13-17-35(25,33)46)21-8-9-28(41)47-20-21/h8-9,20,22-26,45-46H,3-7,10-19H2,1-2H3,(H,39,40)(H,43,44)(H4,36,37,38)/t22-,23+,24-,25+,26-,32+,33+,34-,35-/m0/s1

0 references

InChIKey

JHKOZBILGCDNIX-KHTXVYTISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JHKOZBILGCDNIX-KHTXVYTISA-N

(Q105128034)

(2S)-5-(diaminomethylideneamino)-2-[[5-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]amino]pentanoic acid

Statements

Identifiers

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