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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:35:24 UTC

Update Date

2021-09-26 23:18:01 UTC

HMDB ID

HMDB0260078

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Description

6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on 6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,3s,6s)-6-[18-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004161523272D          

 44 47  0  0  0  0            999 V2000
   -3.2362   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4237   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8362   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3592   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0737   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6612   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7882   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5026   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2171   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5026   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7882   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1755   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4008   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27  2  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0260078
     RDKit          3D
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hep...
100103  0  0  0  0  0  0  0  0999 V2000
    3.4036    1.4335   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.2004   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.1069   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -1.4625   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.6528    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -1.0464    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.3950   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -0.0501    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589    0.1815    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607   -0.1981    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019    0.4694    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913    0.8049    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    2.2214   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6391    0.4521   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -0.7719    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   -1.3707   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   -1.7375    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -1.5773    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   -2.6166    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646   -1.8427   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.2652   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.5560   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.8883   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.3234   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    1.9965   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.5586   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    2.0339   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    2.1408   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.3846   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    1.4486   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    2.8761   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1778    1.5530   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139    0.7321    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180   -0.4673    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3340   -0.6367    1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587   -0.3094    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9091    1.1289    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7617   -1.2733    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7276   -1.3704    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3819   -0.1336    1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0344   -1.6814   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5344   -1.7339    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0888   -2.9914    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9189   -1.7517   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    2.2740   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.7790    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.3345   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -1.9475   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.5560   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    0.3720    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183   -2.9179   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -3.0180    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -2.3359   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.9308    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.3160    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    2.8763    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042    2.1582   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900    2.6428   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3862    1.2990   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515    0.4562   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1173   -0.5130    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -0.7076   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6331   -2.7994    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -1.7458    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970   -3.3649    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   -3.2074    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416   -2.2375    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -2.8911   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817   -1.8135   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -1.1541   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.6238   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.4736   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.0965   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.2289   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    3.9554   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    4.0086   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    3.5627   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    2.7923   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    3.0962   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    0.5495    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    2.2600   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6892    2.8236   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    3.5201   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385    2.4222   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    1.0188   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    1.5067    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800    1.7807    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.1387    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4029   -0.8112    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4726   -2.2415    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4417   -2.1865    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1112   -0.1841    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2935   -0.9062   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3655   -2.6548   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402   -3.6458    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -3.6324    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -2.7139    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3535   -0.9231   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2120   -2.7188   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.6929   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
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M  END

  Mrv1533004161523272D          

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
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  5  6  1  4  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260078

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3

> <INCHI_KEY>
SZCBXWMUOPQSOX-UHFFFAOYSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.96391350321989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
192.32700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260078
     RDKit          3D
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hep...
100103  0  0  0  0  0  0  0  0999 V2000
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  -10.0862    1.5067    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800    1.7807    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.1387    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4029   -0.8112    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4726   -2.2415    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4417   -2.1865    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1112   -0.1841    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2935   -0.9062   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3655   -2.6548   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402   -3.6458    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -3.6324    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -2.7139    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3535   -0.9231   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2120   -2.7188   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.6929   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 12 10  1  0
 36 34  1  0
 18 10  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.041  -8.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.811  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.351  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.121  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.661  -8.208   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.431  -9.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.971  -9.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.741  -8.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.741 -10.876   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.281 -10.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.051 -12.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.591 -12.209   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.361 -10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.361 -13.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -19.901 -13.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.671 -14.877   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -19.337 -15.647   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -20.671 -16.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.901 -17.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -22.005 -17.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.338 -16.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -24.672 -17.187   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -23.338 -14.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.005 -14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.728 -12.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.282 -12.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.421  -5.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   24                                             
CONECT   17   16   18                                                       
CONECT   18   17   16   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0260078
HETATM    1  C1  UNL     1       3.404   1.433  -0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.595   0.200  -0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.233  -1.107  -0.334  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.490  -1.462  -0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.602  -0.653   0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.921  -1.046   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.241  -2.395  -0.356  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.857  -0.050   0.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.059   0.181   0.613  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.461  -0.198   0.524  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.302   0.469   1.582  1.00  0.00           O  
HETATM   12  C11 UNL     1      11.391   0.805   0.214  1.00  0.00           C  
HETATM   13  C12 UNL     1      10.828   2.221  -0.119  1.00  0.00           C  
HETATM   14  C13 UNL     1      12.639   0.452  -0.465  1.00  0.00           C  
HETATM   15  C14 UNL     1      13.319  -0.772   0.058  1.00  0.00           C  
HETATM   16  O2  UNL     1      14.060  -1.371  -0.995  1.00  0.00           O  
HETATM   17  C15 UNL     1      12.410  -1.737   0.689  1.00  0.00           C  
HETATM   18  C16 UNL     1      10.925  -1.577   0.261  1.00  0.00           C  
HETATM   19  C17 UNL     1      10.184  -2.617   1.022  1.00  0.00           C  
HETATM   20  C18 UNL     1      10.865  -1.843  -1.228  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.266   0.265  -0.260  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.623   1.556  -0.319  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.585   1.888  -0.452  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.879   1.323  -0.583  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.879   1.997  -0.886  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.461   3.559  -1.125  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.329   2.034  -0.841  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.513   2.141  -0.859  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.566   1.385  -0.262  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.875   1.449  -0.361  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.676   2.876  -1.577  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.178   1.553  -0.485  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.114   0.732   0.016  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.018  -0.467   0.816  1.00  0.00           C  
HETATM   35  O3  UNL     1      -9.334  -0.637   1.990  1.00  0.00           O  
HETATM   36  C33 UNL     1     -10.659  -0.309   2.179  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.909   1.129   2.637  1.00  0.00           C  
HETATM   38  C35 UNL     1     -11.762  -1.273   2.452  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.728  -1.370   1.280  1.00  0.00           C  
HETATM   40  O4  UNL     1     -13.382  -0.134   1.188  1.00  0.00           O  
HETATM   41  C37 UNL     1     -12.034  -1.681  -0.030  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.534  -1.734   0.099  1.00  0.00           C  
HETATM   43  C39 UNL     1     -10.089  -2.991   0.800  1.00  0.00           C  
HETATM   44  C40 UNL     1      -9.919  -1.752  -1.276  1.00  0.00           C  
HETATM   45  H1  UNL     1       2.816   2.274  -0.628  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.776   1.779   0.798  1.00  0.00           H  
HETATM   47  H3  UNL     1       4.273   1.334  -0.883  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.529  -1.948  -0.572  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.640  -2.556  -0.448  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.526   0.372   0.387  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.418  -2.918  -0.919  1.00  0.00           H  
HETATM   52  H8  UNL     1       7.445  -3.018   0.524  1.00  0.00           H  
HETATM   53  H9  UNL     1       8.117  -2.336  -1.081  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.212   0.931   0.805  1.00  0.00           H  
HETATM   55  H11 UNL     1       9.093   1.316   1.139  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.924   2.876   0.794  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.804   2.158  -0.513  1.00  0.00           H  
HETATM   58  H14 UNL     1      11.490   2.643  -0.896  1.00  0.00           H  
HETATM   59  H15 UNL     1      13.386   1.299  -0.278  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.551   0.456  -1.602  1.00  0.00           H  
HETATM   61  H17 UNL     1      14.117  -0.513   0.820  1.00  0.00           H  
HETATM   62  H18 UNL     1      14.821  -0.708  -1.146  1.00  0.00           H  
HETATM   63  H19 UNL     1      12.633  -2.799   0.384  1.00  0.00           H  
HETATM   64  H20 UNL     1      12.462  -1.746   1.795  1.00  0.00           H  
HETATM   65  H21 UNL     1       9.797  -3.365   0.305  1.00  0.00           H  
HETATM   66  H22 UNL     1      10.903  -3.207   1.657  1.00  0.00           H  
HETATM   67  H23 UNL     1       9.342  -2.238   1.653  1.00  0.00           H  
HETATM   68  H24 UNL     1      10.487  -2.891  -1.472  1.00  0.00           H  
HETATM   69  H25 UNL     1      11.882  -1.814  -1.648  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.155  -1.154  -1.727  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.686  -0.624  -0.308  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.316   2.474  -0.189  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.679   3.097  -0.393  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.994   0.229  -0.436  1.00  0.00           H  
HETATM   75  H31 UNL     1      -2.255   3.955  -0.149  1.00  0.00           H  
HETATM   76  H32 UNL     1      -3.336   4.009  -1.643  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.655   3.563  -1.831  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.299   2.792  -2.078  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.920   3.096  -1.381  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.185   0.550   0.447  1.00  0.00           H  
HETATM   81  H37 UNL     1      -7.058   2.260  -2.180  1.00  0.00           H  
HETATM   82  H38 UNL     1      -8.689   2.824  -1.968  1.00  0.00           H  
HETATM   83  H39 UNL     1      -7.562   3.520  -0.799  1.00  0.00           H  
HETATM   84  H40 UNL     1      -9.739   2.422  -1.046  1.00  0.00           H  
HETATM   85  H41 UNL     1     -11.167   1.019  -0.244  1.00  0.00           H  
HETATM   86  H42 UNL     1     -10.086   1.507   3.242  1.00  0.00           H  
HETATM   87  H43 UNL     1     -11.080   1.781   1.716  1.00  0.00           H  
HETATM   88  H44 UNL     1     -11.869   1.139   3.186  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.403  -0.811   3.282  1.00  0.00           H  
HETATM   90  H46 UNL     1     -11.473  -2.241   2.885  1.00  0.00           H  
HETATM   91  H47 UNL     1     -13.442  -2.187   1.486  1.00  0.00           H  
HETATM   92  H48 UNL     1     -14.111  -0.184   0.488  1.00  0.00           H  
HETATM   93  H49 UNL     1     -12.294  -0.906  -0.815  1.00  0.00           H  
HETATM   94  H50 UNL     1     -12.365  -2.655  -0.446  1.00  0.00           H  
HETATM   95  H51 UNL     1     -10.940  -3.646   1.058  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.416  -3.632   0.153  1.00  0.00           H  
HETATM   97  H53 UNL     1      -9.468  -2.714   1.688  1.00  0.00           H  
HETATM   98  H54 UNL     1     -10.354  -0.923  -1.908  1.00  0.00           H  
HETATM   99  H55 UNL     1     -10.212  -2.719  -1.760  1.00  0.00           H  
HETATM  100  H56 UNL     1      -8.808  -1.693  -1.227  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   12   18
CONECT   11   12
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
END

HMDB0260078
     RDKit          3D
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hep...
100103  0  0  0  0  0  0  0  0999 V2000
    3.4036    1.4335   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.2004   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.1069   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -1.4625   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.6528    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -1.0464    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.3950   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571   -0.0501    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589    0.1815    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607   -0.1981    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019    0.4694    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913    0.8049    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    2.2214   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6391    0.4521   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -0.7719    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   -1.3707   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4102   -1.7375    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -1.5773    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1844   -2.6166    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646   -1.8427   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.2652   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.5560   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.8883   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.3234   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    1.9965   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    3.5586   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    2.0339   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    2.1408   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5663    1.3846   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    1.4486   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    2.8761   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1778    1.5530   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139    0.7321    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180   -0.4673    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3340   -0.6367    1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587   -0.3094    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9091    1.1289    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7617   -1.2733    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7276   -1.3704    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3819   -0.1336    1.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0344   -1.6814   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5344   -1.7339    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0888   -2.9914    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9189   -1.7517   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    2.2740   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.7790    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.3345   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -1.9475   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.5560   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    0.3720    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183   -2.9179   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -3.0180    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -2.3359   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.9308    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.3160    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    2.8763    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042    2.1582   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900    2.6428   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3862    1.2990   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515    0.4562   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1173   -0.5130    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -0.7076   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6331   -2.7994    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -1.7458    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970   -3.3649    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028   -3.2074    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416   -2.2375    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -2.8911   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817   -1.8135   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -1.1541   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.6238   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.4736   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.0965   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.2289   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    3.9554   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    4.0086   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    3.5627   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    2.7923   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202    3.0962   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    0.5495    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    2.2600   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6892    2.8236   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5616    3.5201   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385    2.4222   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1671    1.0188   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    1.5067    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800    1.7807    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8692    1.1387    3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4029   -0.8112    3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4726   -2.2415    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4417   -2.1865    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1112   -0.1841    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2935   -0.9062   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3655   -2.6548   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9402   -3.6458    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -3.6324    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4685   -2.7139    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3535   -0.9231   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2120   -2.7188   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083   -1.6929   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 12 14  1  0
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 15 16  1  0
 15 17  1  0
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  2 21  2  3
 21 22  1  0
 22 23  2  3
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 24 25  2  3
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 27 28  2  3
 28 29  1  0
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 32 33  2  3
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 34 35  1  0
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 36 37  1  0
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 12 10  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
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 44 99  1  0
 44100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.884

Monoisotopic Molecular Weight

600.417860283

IUPAC Name

6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3

InChI Key

SZCBXWMUOPQSOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a xanthophyll (CPD1F-133 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.33	ALOGPS
logP	7.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.33 m³·mol⁻¹	ChemAxon
Polarizability	73.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	266.846	32859911
AllCCS	[M+H-H2O]+	265.338	32859911
AllCCS	[M+Na]+	268.632	32859911
AllCCS	[M+NH4]+	268.234	32859911
AllCCS	[M-H]-	239.284	32859911
AllCCS	[M+Na-2H]-	243.833	32859911
AllCCS	[M+HCOO]-	248.958	32859911
DeepCCS	[M-2H]-	275.69	30932474
DeepCCS	[M+Na]+	250.688	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol	CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C	6015.8	Standard polar	33892256
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol	CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C	4658.4	Standard non polar	33892256
(1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol	CC(C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C	4749.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 10V, Positive-QTOF	splash10-0f89-0042697000-0470fa4b3d05c98c0a51	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 20V, Positive-QTOF	splash10-02ai-0196531000-e98ba02ced35b77f0f79	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 40V, Positive-QTOF	splash10-03xr-3394100000-c62e849b9b0e992f6fb0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 10V, Negative-QTOF	splash10-0002-0000090000-150e7057c3d13af3a527	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 20V, Negative-QTOF	splash10-0002-0100090000-01c9d49ff3b710660a47	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 40V, Negative-QTOF	splash10-0002-3700490000-af3e48bff69d3ad52b94	2015-05-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

156594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179930

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (HMDB0260078)

MOL for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

3D MOL for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

3D SDF for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

3D-SDF for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

PDB for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

3D PDB for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

SMILES for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

INCHI for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

Structure for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

3D Structure for HMDB0260078 ((1R,3S,6S)-6-[18-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra