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Substance Name: Discodermin A, Discodermia kiiensis
RN: 94552-47-3
InChIKey: TZBUSKCMYQJGRK-CFGHZUCJSA-N

Note

  • Tetradecapeptide isolated from marine sponge, Discodermia kiiensis.

Molecular Weight

  • 1705.9474
 
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Names and Synonyms

Name of Substance

  • Discodermin A, Discodermia kiiensis

Systematic Name

  • Discodermin A

Registry Numbers

CAS Registry Number

  • 94552-47-3

System Generated Number

  • 0094552473

Structure Descriptors

InChI

1S/C77H116N20O22S/c1-39(2)32-49-66(107)92-58(41(4)99)70(111)87-48(26-28-55(78)100)63(104)84-36-57(102)119-42(5)59(74(115)96(12)53(68(109)88-49)27-29-56(79)101)93-67(108)52(37-120(116,117)118)91-64(105)47(24-18-30-82-75(80)81)86-65(106)50(34-44-35-83-46-23-17-16-22-45(44)46)89-71(112)60(76(6,7)8)95-72(113)61(77(9,10)11)94-69(110)54-25-19-31-97(54)73(114)51(33-43-20-14-13-15-21-43)90-62(103)40(3)85-38-98/h13-17,20-23,35,38-42,47-54,58-61,83,99H,18-19,24-34,36-37H2,1-12H3,(H2,78,100)(H2,79,101)(H,84,104)(H,85,98)(H,86,106)(H,87,111)(H,88,109)(H,89,112)(H,90,103)(H,91,105)(H,92,107)(H,93,108)(H,94,110)(H,95,113)(H4,80,81,82)(H,116,117,118)/t40-,41-,42-,47+,48+,49-,50-,51+,52-,53+,54+,58+,59+,60-,61+/m1/s1

InChIKey

TZBUSKCMYQJGRK-CFGHZUCJSA-N

Smiles

C[C@@H]1[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O1)CCC(=O)N)[C@@H](C)O)CC(C)C)CCC(=O)N)C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](C)NC=O