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Substance Name: Kahalalide F
RN: 149204-42-2
UNII: BQD6E2ZXEA
InChIKey: RCGXNDQKCXNWLO-YUHQQKLOSA-N

Note

  • A cyclodepsipeptide toxin; isolated from a mollusk, Elysia rubefescens; exhibits antitumoral activity against cell lines of colon cancer and prostatic cancer.

Molecular Formula

  • C75-H124-N14-O16

Molecular Weight

  • 1477.8866
 

Classification Code

  • Natural Products, Marine
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Names and Synonyms

Name of Substance

  • Kahalalide F

Synonym

  • UNII-BQD6E2ZXEA

Systematic Names

  • Kahalalide F
  • Valine, N-(5-methyl-1-oxohexyl)valylthreonylvalylvalyl-D-prolyl-L-ornithyl-D-alloisoleucylthreonyl-D-alloisoleucylvalyl-L-phenylalanyl-(Z)-2,3-didehydro-2-aminobutanoyl-, rho-lactone

Registry Numbers

CAS Registry Number

  • 149204-42-2

FDA UNII

  • BQD6E2ZXEA

System Generated Number

  • 0149204422

Structure Descriptors

InChI

1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1

InChIKey

RCGXNDQKCXNWLO-YUHQQKLOSA-N

Smiles

CC[C@H](C)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H]2[C@@H](C)OC(=O)[C@@H](NC(=O)\C(=C\C)\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)C(C)C