Marvin  01241309162D          

 29 29  0  0  0  0            999 V2000
    5.2083  -14.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250  -15.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0373  -14.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417  -17.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500  -17.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3629  -17.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750  -17.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605  -16.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0895  -16.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316  -16.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171  -17.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026  -16.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894  -17.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246  -16.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250  -15.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945  -15.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055  -15.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215  -15.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390  -15.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540  -15.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679  -15.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829  -15.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668  -14.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968  -15.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119  -15.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3408  -15.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547  -15.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614  -15.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138  -16.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
  8  5  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2  1  1  1  0  0  0
 17 18  1  0  0  0  0
  5 10  1  0  0  0  0
 15 19  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 21 23  2  0  0  0  0
  5  6  1  1  0  0  0
 22 24  1  0  0  0  0
 12 13  2  0  0  0  0
 24 25  1  0  0  0  0
 25  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  1  0  0  0
 14 15  2  0  0  0  0
 25 29  1  1  0  0  0
M  END
> <ID>
CHEBI:65890

> <NAME>
evolvoid A

> <DEFINITION>
A cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug.

> <STAR>
3

> <SYNONYM>
2,3,4-trihydroxy-3-methylbutyl-3-[3-hydroxy-4-(2,3,4-trihydroxy-2-methyl-butoxy)-phenyl]-2-propenoate

> <IUPAC_NAME>
(2S,3S)-2,3,4-trihydroxy-3-methylbutyl (2E)-3-(3-hydroxy-4-{[(2R,3R)-2,3,4-trihydroxy-2-methylbutyl]oxy}phenyl)prop-2-enoate

> <FORMULA>
C19H28O10

> <MASS>
416.41960

> <MONOISOTOPIC_MASS>
416.16825

> <CHARGE>
0

> <SMILES>
C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1

> <INCHI>
InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1

> <INCHIKEY>
GTNFLOUXEFGGSM-BSVFCNQSSA-N

> <REAXYS_REGISTRY_NUMBER>
11171004

> <PUBMED_CITATION>
17473466

$$$$