Met008007: Epidermin

Metabolite Information

Name

Epidermin

IUPAC Name

N-[1-[[6-amino-1-[[(Z)-1-[[2-[[(17Z)-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-[[12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-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-tri

Molecular Formula

C98H141N25O23S4

Molecular Weight

2165.6

Exact Mass

2164.954855

SMILES

CCC(C)C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)C(C)NC(=O)C(C(C)CC)N)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C

InChIKey

CXTXHTVXPMOOSW-HUCIVYLBSA-N

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