ChEBI
  Marvin  09120511582D          

 13 12  0  0  1  0            999 V2000
    8.2441   -3.7122    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.2318   -4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -3.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -3.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2269   -4.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4914   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   -2.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -4.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -4.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 10  1  6  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
  8 13  1  6  0  0  0
 12  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17764

> <NAME>
2-C-methyl-D-erythritol 4-(dihydrogen phosphate)

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1030; CHEBI:11483

> <SYNONYM>
2-C-Methyl-D-erythritol 4-phosphate

> <IUPAC_NAME>
(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate

> <FORMULA>
C5H13O7P

> <MASS>
216.12628

> <MONOISOTOPIC_MASS>
216.03989

> <CHARGE>
0

> <SMILES>
C[C@](O)(CO)[C@H](O)COP(O)(O)=O

> <INCHI>
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1

> <INCHIKEY>
XMWHRVNVKDKBRG-UHNVWZDZSA-N

> <KEGG_COMPOUND_ACCESSION>
C11434

> <KNAPSACK_ACCESSION>
C00007297

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