Marvin  04250616472D          

 21 20  0  0  1  0            999 V2000
   -0.9993    0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7138   -0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2848   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -0.3525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    0.0600    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0782    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2 17  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <ID>
CHEBI:28890

> <NAME>
coenzyme B

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12534; CHEBI:12434; CHEBI:29046; CHEBI:46031; CHEBI:7093; CHEBI:14009; CHEBI:23350; CHEBI:21474

> <SYNONYM>
N-(7-sulfanylheptanoyl)-3-phospho-L-threonine; N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine; N-(7-Mercaptoheptanoyl)threonine O3-phosphate; N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate; N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate; MHTP; HTP; Coenzyme B; 7-thioheptanoyl-threonine O-phosphate; 7-mercaptoheptanoylthreonine phosphate; 7-mercaptoheptanoyl-O-phospho-L-threonine; (2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid; (2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid

> <IUPAC_NAME>
N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)

> <FORMULA>
C11H22NO7PS

> <MASS>
343.33468

> <MONOISOTOPIC_MASS>
343.08546

> <CHARGE>
0

> <SMILES>
C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O

> <INCHI>
InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1

> <INCHIKEY>
JBJSVEVEEGOEBZ-SCZZXKLOSA-N

> <CAS_REGISTRY_NUMBER>
104302-77-4

> <CHEMIDPLUS>
104302-77-4

> <KEGG_COMPOUND_ACCESSION>
C04628

> <KNAPSACK_ACCESSION>
C00000760

> <PDBECHEM_ACCESSION>
TP7

$$$$