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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:02:50 UTC

Update Date

2021-09-26 23:18:12 UTC

HMDB ID

HMDB0260210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid

Description

AC1L1FY5 belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. AC1L1FY5 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-2-((3r,4s,8s,9s,10s,11r,13r,14s,16s)-16-acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1h-cyclopenta[a]phenanthren-17(2h,10h,14h)-ylidene)-6-methylhept-5-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid 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


  Mrv1533004161507272D          

 37 40  0  0  0  0            999 V2000
    6.1996    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0260210
     RDKit          3D
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-...
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.3150   -5.1413    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -4.2936    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -4.8224   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.9708    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.0327   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.7764   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.4791   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.4189   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.1554   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.5416    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.9648    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    0.5017    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.6147    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.8729    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    2.4006    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.5442    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    0.0407    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.5717    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    1.7788    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    0.5996   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    1.8354   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.1375   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0086   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.0781   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6950   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.8212    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.7195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3689    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.9839    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.8810   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.2952   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.7453   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.9318   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    1.1312   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -1.3634   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.9949    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.6390   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.7885    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -6.1985    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -4.9665    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.4777   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.6178   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.6960   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    0.1470   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    1.5078   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2539   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.1055   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4780    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    2.0874    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.9052    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.3307   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.7252   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.8859    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.7672    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.4512    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.2324    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -1.0826    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.1571    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643   -0.1503    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    2.0915    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.2301   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.8770   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    2.7666   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972    1.7635   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.9116    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.9732   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.4181   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.4971   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.9407   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.9472    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.7965    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.7479    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.5329    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.7996    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.1624   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    2.8677   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    0.4452   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    3.0675    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7199    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.8478   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    0.9564   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    1.7630   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.1027   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -3.4324    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END


  Mrv1533004161507272D          

 37 40  0  0  0  0            999 V2000
    6.1996    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260210

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)

> <INCHI_KEY>
IECPWNUMDGFDKC-UHFFFAOYSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79597765954175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664285160917447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20031955057054518

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260210
     RDKit          3D
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-...
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.3150   -5.1413    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -4.2936    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -4.8224   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.9708    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.0327   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.7764   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.4791   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.4189   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.1554   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.5416    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.9648    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    0.5017    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.6147    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.8729    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    2.4006    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.5442    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    0.0407    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.5717    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    1.7788    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    0.5996   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    1.8354   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.1375   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0086   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.0781   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6950   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.8212    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.7195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3689    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.9839    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.8810   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.2952   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.7453   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.9318   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    1.1312   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -1.3634   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.9949    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.6390   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.7885    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -6.1985    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -4.9665    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.4777   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.6178   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.6960   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    0.1470   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    1.5078   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2539   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.1055   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4780    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    2.0874    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.9052    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.3307   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.7252   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.8859    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.7672    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.4512    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.2324    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -1.0826    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.1571    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643   -0.1503    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    2.0915    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.2301   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.8770   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    2.7666   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972    1.7635   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.9116    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.9732   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.4181   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.4971   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.9407   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.9472    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.7965    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.7479    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.5329    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.7996    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.1624   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    2.8677   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    0.4452   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    3.0675    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7199    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.8478   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    0.9564   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    1.7630   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.1027   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -3.4324    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  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      11.573   3.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.128   0.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.653   0.368   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.234   1.794   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.759   2.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.289   3.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.084  -3.117   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.874   2.670   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.673   3.777   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.953   4.247   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   19   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   12   18   33                                             
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0260210
HETATM    1  C1  UNL     1       1.315  -5.141   1.633  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.698  -4.294   0.438  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.295  -4.822  -0.500  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.395  -2.971   0.388  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.658  -2.033  -0.572  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.427  -1.776  -1.467  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.116  -0.479  -0.939  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.232   0.419  -2.183  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.924   0.155  -0.093  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.519   0.542   1.265  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.916   0.965   1.448  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.261   0.502   2.736  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.860   0.615   0.364  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.290   0.873   0.623  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.477   2.401   0.477  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.880   0.544   1.952  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.308   0.041   1.915  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.188   0.572   0.853  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.838   1.779   1.166  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.559   0.600  -0.510  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.796   1.835  -1.300  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.145   0.138  -0.380  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.426  -0.009  -1.712  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.390  -1.078  -1.441  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.468  -0.695  -0.302  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.407  -1.821   0.667  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.160  -0.720  -0.163  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.417  -0.369   0.076  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.845   0.984   0.486  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.405   1.881  -0.552  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.589   1.295  -1.194  1.00  0.00           C  
HETATM   32  C28 UNL     1       6.830   1.745  -1.034  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.004   2.932  -0.130  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.998   1.131  -1.701  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.456  -1.363  -0.017  1.00  0.00           C  
HETATM   36  O5  UNL     1       5.661  -0.995   0.259  1.00  0.00           O  
HETATM   37  O6  UNL     1       4.285  -2.639  -0.364  1.00  0.00           O  
HETATM   38  H1  UNL     1       0.295  -4.788   1.903  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.207  -6.198   1.318  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.975  -4.966   2.483  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.367  -2.478  -1.326  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.265  -2.618  -1.484  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.802  -1.696  -2.507  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.995   0.147  -2.882  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.181   1.508  -1.904  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.755   0.254  -2.715  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.306   1.106  -0.609  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.886  -0.149   2.089  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.111   1.478   1.561  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.910   2.087   1.624  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.662   0.905   3.381  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.600   1.331  -0.487  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.486   2.725  -0.573  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.585   2.886   0.928  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.304   2.767   1.095  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.899   1.451   2.633  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.369  -0.232   2.542  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.276  -1.083   1.768  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.805   0.157   2.894  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.064  -0.150   0.798  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.651   2.092   2.077  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.018  -0.230  -1.143  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.074   1.877  -2.137  1.00  0.00           H  
HETATM   64  H27 UNL     1      -5.872   2.767  -0.708  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.797   1.764  -1.831  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.227  -0.912   0.049  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.038   0.973  -1.957  1.00  0.00           H  
HETATM   68  H31 UNL     1      -4.166  -0.418  -2.425  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.909  -1.497  -2.316  1.00  0.00           H  
HETATM   70  H33 UNL     1      -3.027  -1.941  -1.056  1.00  0.00           H  
HETATM   71  H34 UNL     1      -2.374  -1.947   1.239  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.289  -2.796   0.169  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.660  -1.748   1.471  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.187   1.533   1.156  1.00  0.00           H  
HETATM   75  H38 UNL     1       4.762   0.800   1.184  1.00  0.00           H  
HETATM   76  H39 UNL     1       3.627   2.162  -1.314  1.00  0.00           H  
HETATM   77  H40 UNL     1       4.737   2.868  -0.150  1.00  0.00           H  
HETATM   78  H41 UNL     1       5.425   0.445  -1.884  1.00  0.00           H  
HETATM   79  H42 UNL     1       8.100   3.068   0.023  1.00  0.00           H  
HETATM   80  H43 UNL     1       6.475   2.720   0.802  1.00  0.00           H  
HETATM   81  H44 UNL     1       6.607   3.848  -0.613  1.00  0.00           H  
HETATM   82  H45 UNL     1       7.797   0.956  -2.759  1.00  0.00           H  
HETATM   83  H46 UNL     1       8.888   1.763  -1.502  1.00  0.00           H  
HETATM   84  H47 UNL     1       8.138   0.103  -1.251  1.00  0.00           H  
HETATM   85  H48 UNL     1       4.736  -3.432   0.078  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   27   41
CONECT    6    7   42   43
CONECT    7    8    9   25
CONECT    8   44   45   46
CONECT    9   10   27   47
CONECT   10   11   48   49
CONECT   11   12   13   50
CONECT   12   51
CONECT   13   14   25   52
CONECT   14   15   16   22
CONECT   15   53   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   22   62
CONECT   21   63   64   65
CONECT   22   23   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   71   72   73
CONECT   27   28   28
CONECT   28   29   35
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32   32   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   82   83   84
CONECT   35   36   36   37
CONECT   37   85
END

HMDB0260210
     RDKit          3D
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-...
 85 88  0  0  0  0  0  0  0  0999 V2000
    1.3150   -5.1413    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -4.2936    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -4.8224   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.9708    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.0327   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.7764   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.4791   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.4189   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.1554   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.5416    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.9648    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    0.5017    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.6147    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.8729    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    2.4006    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.5442    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    0.0407    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    0.5717    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379    1.7788    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    0.5996   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    1.8354   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.1375   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0086   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -1.0781   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -0.6950   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.8212    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.7195   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3689    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.9839    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.8810   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.2952   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.7453   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.9318   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    1.1312   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -1.3634   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -0.9949    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.6390   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.7885    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -6.1985    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -4.9665    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.4777   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -2.6178   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.6960   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    0.1470   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    1.5078   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2539   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.1055   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.1493    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4780    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    2.0874    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.9052    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.3307   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.7252   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    2.8859    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.7672    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.4512    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -0.2324    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -1.0826    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    0.1571    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643   -0.1503    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    2.0915    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.2301   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744    1.8770   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    2.7666   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972    1.7635   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.9116    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.9732   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.4181   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.4971   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.9407   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.9472    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.7965    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -1.7479    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.5329    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.7996    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.1624   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    2.8677   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    0.4452   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    3.0675    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.7199    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    3.8478   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    0.9564   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    1.7630   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.1027   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -3.4324    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[13-(Acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoate	Generator
2-[13-(Acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0,.0,]heptadecan-14-ylidene]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Molecular Weight

516.719

Monoisotopic Molecular Weight

516.345089266

IUPAC Name

2-[13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

Traditional Name

2-[13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O

InChI Identifier

InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)

InChI Key

IECPWNUMDGFDKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
3-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.97	ALOGPS
logP	4.42	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.12 m³·mol⁻¹	ChemAxon
Polarizability	59.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	223.889	32859911
AllCCS	[M+H-H2O]+	222.441	32859911
AllCCS	[M+Na]+	225.581	32859911
AllCCS	[M+NH4]+	225.207	32859911
AllCCS	[M-H]-	222.44	32859911
AllCCS	[M+Na-2H]-	225.35	32859911
AllCCS	[M+HCOO]-	228.693	32859911
DeepCCS	[M-2H]-	250.678	30932474
DeepCCS	[M+Na]+	226.168	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid	CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O	3945.8	Standard polar	33892256
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid	CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O	3460.7	Standard non polar	33892256
(Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid	CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O	3886.4	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 - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3443

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 (Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid (HMDB0260210)

MOL for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

3D MOL for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

3D SDF for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

3D-SDF for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

PDB for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

3D PDB for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

SMILES for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

INCHI for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

Structure for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

3D Structure for HMDB0260210 ((Z)-2-((3R,4S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra