LMPK04000040
  LIPID_MAPS_STRUCTURE_DATABASE

 36 38  0     0  0            999 V2000
    8.6143    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    8.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    9.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    8.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852    9.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436   10.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8122   10.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5493   10.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    9.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4252    8.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    7.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5589    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6915    7.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8171    7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445    7.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2075    7.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2944    9.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5622    6.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3008    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8202    6.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9233    8.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    9.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583    9.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   10.6901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5748    9.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0751   11.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4334   11.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   10.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  1  3  1  0  0  0  0
 19 21  2  0  0  0  0
 10 11  1  0  0  0  0
 13 22  1  6  0  0  0
  5  6  1  0  0  0  0
 15 23  2  0  0  0  0
 11 12  1  0  0  0  0
 14 24  1  1  0  0  0
  1  2  2  0  0  0  0
  4 25  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 17 26  1  1  0  0  0
  5 20  1  0  0  0  0
 13 14  1  0  0  0  0
 16 27  1  0  0  0  0
  3  4  2  0  0  0  0
 16 28  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
  2 32  1  0  0  0  0
  1 31  1  0  0  0  0
 16 17  1  0  0  0  0
 12 33  1  1  0  0  0
  8  9  1  0  0  0  0
  7 34  1  0  0  0  0
  8 34  1  0  0  0  0
 17 18  1  0  0  0  0
  8 35  1  1  0  0  0
  5  4  1  6  0  0  0
  7 36  1  1  0  0  0
M  END
> <LM_ID>
LMPK04000040

> <COMMON_NAME>
Epothilone A

> <SYSTEMATIC_NAME>


> <FORMULA>
C26H39NO6S

> <MASS>
493.25

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Macrolides and lactone polyketides [PK04]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HESCAJZNRMSMJG-KKQRBIROSA-N

> <INCHI>
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1

> <SMILES>
C1(N=C(SC=1)C)/C=C(/[C@H]1OC(=O)C[C@@H](C(C([C@@H]([C@H]([C@@H](C)CCC[C@@]2([H])O[C@@]2([H])C1)O)C)=O)(C)C)O)\C

> <KEGG_ID>
C12153

> <HMDB_ID>
-

> <CHEBI_ID>
31549

> <ABBREVIATION>
-

> <CAYMAN_ID>
16482

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
448799

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
56; 56

> <CITATION>
7757983

$$$$