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Epidermin

CAT: 0931-TN10078-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10078-01Size:10 mg
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CAS Number
99165-17-0
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Epidermin is a type A lantibiotic and is a tetracyclic peptide composed of 21 amino acids, exhibiting antibiotic activity against numerous Gram-positive bacteria. Epidermin functions as both a metabolite and an antimicrobial agent.
Smiles
O=C(N)CC1NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C3N(C(=O)C(NC(=O)C4NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)CC)C)CSC4)CCCCN)CC=5C=CC=CC5)C(C)CC)C(SC2)C)CCC3)C)CCCCN)CSCC6NC(=O)C(NC(=O)C(NC1=O)CSC=CNC6=O)CC7=CC=C(O)C=C7)CC=8C=CC=CC8
Molecular Formula
C98H141N25O23S4
Molecular Weight
2165.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epidermin

Epidermin is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis T 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.

CAS Number99165-17-0
PubChem CID70698381
IUPAC Name(3S,4S,7R,13S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-[[2-[[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[(3R,6S,9S,12S,15S)-12-(4-aminobutyl)-15-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide
Molecular FormulaC98H141N25O23S4
Molecular Weight2165.6
XLogP-1.4
Topological Polar Surface Area845
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count30
Rotatable Bond Count36
Heavy Atom Count150
Formal Charge0
Complexity4760
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C
InChI
InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,77-,78-,79+/m0/s1
InChIKey
CXTXHTVXPMOOSW-JUEJINBGSA-N
Chemical Structure
2D Structure
2D structure of Epidermin
CAS: 99165-17-0
CID: 70698381
Formula: C98H141N25O23S4
MW: 2165.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2165.6
XLogP3-1.4
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count30
Rotatable Bond Count36
Exact Mass2164.9548554
Monoisotopic Mass2163.9515005
Topological Polar Surface Area845 Ų
Heavy Atom Count150
Formal Charge0
Complexity4760
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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