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Substance Name: Subtilin
RN: 1393-38-0
UNII: JCA69WH3TT
InChIKey: WPLOVIFNBMNBPD-ATHMIXSHSA-N

Note

  • A linear type A lantibiotic; peptide produced by Bacillus subtilis.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C148-H227-N39-O38-S5

Molecular Weight

  • 3320.99
 
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Names and Synonyms

Name of Substance

  • Subtilin

Synonyms

  • NSC 404853
  • Subtilin
  • UNII-JCA69WH3TT

Systematic Names

  • L-Lysine, L-tryptophyl-L-lysyl-D-cysteinyl-L-alpha-glutamyl-2,3-didehydroalanyl-L-leucyl-L-cysteinyl-3-mercapto-D-alpha-aminobutyryl-L-prolylglycyl-L-cysteinyl-L-valyl-3-mercapto-D-alpha-aminobutyrylglycyl-L-alanyl-L-leucyl-L-glutaminyl-2,3-didehydro-alpha-aminobutyryl-L-cysteinyl-L-phenylalanyl-L-leucyl-L-glutaminyl-3-mercapto-D-alpha- aminobutyryl-L-leucyl-3-mercapto-D-alpha-aminobutyryl-L-cysteinyl-L-asparaginyl-L-cysteinyl-L-lysyl-L-isoleucyl-2,3-didehydroalanyl-, cyclic (3-7),(8-11),(13-19),(23-26),(25-28)-pentakis(sulfide)
  • Subtilin

Registry Numbers

CAS Registry Number

  • 1393-38-0

FDA UNII

  • JCA69WH3TT

Other Registry Number

  • 1404-76-8

System Generated Number

  • 0001393380

Structure Descriptors

InChI

1S/C148H227N39O38S5/c1-21-74(13)114(144(220)161-77(16)120(196)169-93(148(224)225)41-30-33-51-151)182-127(203)89(40-29-32-50-150)165-136(212)103-66-228-80(19)117-146(222)180-105(138(214)174-99(59-109(155)190)133(209)179-103)68-229-79(18)116(145(221)175-97(56-72(9)10)134(210)184-117)183-128(204)91(44-47-108(154)189)167-130(206)96(55-71(7)8)172-132(208)98(57-82-35-24-23-25-36-82)173-137(213)104-67-227-78(17)115(142(218)158-61-110(191)159-75(14)119(195)170-94(53-69(3)4)129(205)166-90(43-46-107(153)188)126(202)163-86(22-2)123(199)178-104)185-143(219)113(73(11)12)181-140(216)102-65-230-81(20)118(147(223)187-52-34-42-106(187)141(217)157-62-111(192)162-102)186-139(215)101-64-226-63-100(135(211)168-92(45-48-112(193)194)124(200)160-76(15)121(197)171-95(54-70(5)6)131(207)177-101)176-125(201)88(39-28-31-49-149)164-122(198)85(152)58-83-60-156-87-38-27-26-37-84(83)87/h22-27,35-38,60,69-75,78-81,85,88-106,113-118,156H,15-16,21,28-34,39-59,61-68,149-152H2,1-14,17-20H3,(H2,153,188)(H2,154,189)(H2,155,190)(H,157,217)(H,158,218)(H,159,191)(H,160,200)(H,161,220)(H,162,192)(H,163,202)(H,164,198)(H,165,212)(H,166,205)(H,167,206)(H,168,211)(H,169,196)(H,170,195)(H,171,197)(H,172,208)(H,173,213)(H,174,214)(H,175,221)(H,176,201)(H,177,207)(H,178,199)(H,179,209)(H,180,222)(H,181,216)(H,182,203)(H,183,204)(H,184,210)(H,185,219)(H,186,215)(H,193,194)(H,224,225)/b86-22-

InChIKey

WPLOVIFNBMNBPD-ATHMIXSHSA-N

Smiles

C1(N2[C@@H](C(NCC(=O)N[C@@H](CS[C@@H]([C@@H]1NC([C@@H]1NC([C@@H](NC(C(NC(=O)[C@@H](NC([C@@H](CSC1)NC([C@@H](NC([C@@H](Cc1c[nH]c3c1cccc3)N)=O)CCCCN)=O)=O)CCC(=O)O)=C)=O)CC(C)C)=O)=O)C)C(N[C@@H](C(N[C@@H]1C(NCC(N[C@@H](C(N[C@@H](C(N[C@@H](C(N\C(C(N[C@@H](CS[C@@H]1C)C(N[C@@H](C(N[C@@H](C(N[C@@H](C(N[C@@H]1C(N[C@@H](C(N[C@@H]3[C@@H](SC[C@@H](NC([C@@H](NC([C@@H](NC3=O)CS[C@@H]1C)=O)CC(=O)N)=O)C(N[C@@H](C(N[C@@H](C(NC(C(N[C@@H](C(=O)O)CCCCN)=O)=C)=O)[C@@H](CC)C)=O)CCCCN)=O)C)=O)CC(C)C)=O)=O)CCC(=O)N)=O)CC(C)C)=O)Cc1ccccc1)=O)=O)=C/C)=O)CCC(=O)N)=O)CC(C)C)=O)C)=O)=O)=O)C(C)C)=O)=O)CCC2)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 60mg/kg (60mg/kg)   Science. Vol. 103, Pg. 419, 1946.
mouse LD50 subcutaneous 670mg/kg (670mg/kg)   Science. Vol. 103, Pg. 419, 1946.
mouse LDLo oral 5gm/kg (5000mg/kg)   Science. Vol. 103, Pg. 419, 1946.