LMPK12020290
  LIPID_MAPS_STRUCTURE_DATABASE

 40 42  0     0  0            999 V2000
    1.7293    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    0.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  4  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  5  1  0     0  0
 11 12  1  0     0  0
  9 13  1  0     0  0
  1 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18  1  1  0     0  0
 16 19  1  0     0  0
 15 20  1  0     0  0
 22 23  1  0     0  0
 21 24  1  0     0  0
 22 24  1  0     0  0
 25 24  2  0     0  0
 23 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  7 21  1  1     0  0
M  END
> <LM_ID>
LMPK12020290

> <COMMON_NAME>
catechin 3-octadecanoate

> <SYSTEMATIC_NAME>
2-(3,4-dihydroxyphenyl)-3-octadecanoyl-chromane-5,7-diol

> <FORMULA>
C33H48O7

> <MASS>
556.34

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
catechin 3-stearate

> <INCHI_KEY>
PTVAIUHIJOPCNO-CQTOTRCISA-N

> <INCHI>
InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(38)39-31-23-26-28(36)21-25(34)22-30(26)40-33(31)24-18-19-27(35)29(37)20-24/h18-22,31,33-37H,2-17,23H2,1H3/t31-,33+/m0/s1

> <SMILES>
C1(C=CC(O)=C(O)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CC2C(O)=CC(O)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11238290

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
4442

> <CITATION>
21622140

$$$$