U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C103H148N20O21
Molecular Weight 2002.3986
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HYDROXYMETHYL VALINEGRAMICIDIN A

SMILES

CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CN(CO)C2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CN(CO)C4=C3C=CC=C4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CN(CO)C6=C5C=CC=C6)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CN(CO)C8=C7C=CC=C8)C(=O)NCCO

InChI

InChIKey=YSRZIKBZKLMMSM-FFGJICJPSA-N
InChI=1S/C103H148N20O21/c1-55(2)37-73(109-90(131)63(17)107-85(130)45-105-100(141)86(59(9)10)106-50-125)93(134)108-64(18)91(132)117-88(61(13)14)102(143)119-89(62(15)16)103(144)118-87(60(11)12)101(142)116-80(44-68-49-123(54-129)84-34-26-22-30-72(68)84)99(140)112-76(40-58(7)8)96(137)115-79(43-67-48-122(53-128)83-33-25-21-29-71(67)83)98(139)111-75(39-57(5)6)95(136)114-78(42-66-47-121(52-127)82-32-24-20-28-70(66)82)97(138)110-74(38-56(3)4)94(135)113-77(92(133)104-35-36-124)41-65-46-120(51-126)81-31-23-19-27-69(65)81/h19-34,46-50,55-64,73-80,86-89,124,126-129H,35-45,51-54H2,1-18H3,(H,104,133)(H,105,141)(H,106,125)(H,107,130)(H,108,134)(H,109,131)(H,110,138)(H,111,139)(H,112,140)(H,113,135)(H,114,136)(H,115,137)(H,116,142)(H,117,132)(H,118,144)(H,119,143)/t63-,64-,73+,74+,75+,76+,77-,78-,79-,80-,86-,87+,88+,89-/m0/s1

HIDE SMILES / InChI

Molecular Formula C103H148N20O21
Molecular Weight 2002.3986
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 9
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:31:37 GMT 2023
Edited
by admin
on Sat Dec 16 10:31:37 GMT 2023
Record UNII
S8I4Y1C5SU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HYDROXYMETHYL VALINEGRAMICIDIN A
Common Name English
Code System Code Type Description
PUBCHEM
131634026
Created by admin on Sat Dec 16 10:31:37 GMT 2023 , Edited by admin on Sat Dec 16 10:31:37 GMT 2023
PRIMARY
FDA UNII
S8I4Y1C5SU
Created by admin on Sat Dec 16 10:31:37 GMT 2023 , Edited by admin on Sat Dec 16 10:31:37 GMT 2023
PRIMARY