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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:09:33 UTC

Update Date

2021-09-23 19:09:33 UTC

HMDB ID

HMDB0302616

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-beta-Hydroxyeuscaphic acid

Description

(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

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


  Mrv0541 02241212502D          

 37 41  0  0  0  0            999 V2000
   -3.0938    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8082   -1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0938   -1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3793   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6648    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9504    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2359    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4786   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1930    2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4786    2.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9075    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  6  0  0  0
  3 26  1  6  0  0  0
  4 27  1  1  0  0  0
  4 28  1  6  0  0  0
 10 29  1  1  0  0  0
 13 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 35  1  1  0  0  0
 20 36  1  6  0  0  0
 19 37  1  6  0  0  0
M  END

HMDB0302616
     RDKit          3D
1-beta-Hydroxyeuscaphic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4109   -1.4014   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547   -0.9825   -0.7213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5527    0.3977   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.3677   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.3425    0.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7353    1.8113    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.0715    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.0582    1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.3440    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    2.0134   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.6489   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786   -0.0886   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.1874    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.1558    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.5246    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.6510    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.8054    0.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6813   -1.4970    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.4262    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    1.7160    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.4676   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.7427    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4129    1.4160    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.3776    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    1.3683   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.7787    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.9481   -0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3975   -0.7860   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.5479   -1.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7796   -0.8394   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.8882   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3953   -3.0861    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    0.0118    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0083   -1.1718    0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7588   -1.8104    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.1714   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -2.4678   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.8015   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.3076   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -1.6601   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.4103   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    0.6368    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    2.4138   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    1.1227   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    3.2619    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.5805    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    3.3104    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.8521   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.1456   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.1579   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1091   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    0.3409   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.7851    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.4583    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -2.5719    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -1.0528   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.8257    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -1.6619    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.4931    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.6256    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    2.2905    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4238   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.4373   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.8163   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    2.5110    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.0851    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.1613    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    2.3587   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.0017   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.3853   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.1089    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -0.0957    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.6197    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.6390    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -0.6560   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -2.5327   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.8346   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.2520   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.6146   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2333   -1.5325    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -2.9149    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -1.4944    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.0478    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34  2  1  0
 33  5  1  0
 22 11  1  0
 22 16  1  0
 31 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
M  END


  Mrv0541 02241212502D          

 37 41  0  0  0  0            999 V2000
   -3.0938    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8082   -0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8082   -1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0938   -1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3793   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6648    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9504    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2359    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4786   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1930    2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4786    2.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9075    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  6  0  0  0
  3 26  1  6  0  0  0
  4 27  1  1  0  0  0
  4 28  1  6  0  0  0
 10 29  1  1  0  0  0
 13 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 35  1  1  0  0  0
 20 36  1  6  0  0  0
 19 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302616

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C3=CCC4[C@@]5(C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
VULLSLYDWNGNKZ-RIXBZXPUSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.803010646207525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.350652160666668

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.96802516098846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.514625668265853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620900609

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
137.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302616
     RDKit          3D
1-beta-Hydroxyeuscaphic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4109   -1.4014   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547   -0.9825   -0.7213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5527    0.3977   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.3677   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.3425    0.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7353    1.8113    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.0715    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.0582    1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.3440    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    2.0134   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.6489   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786   -0.0886   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.1874    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.1558    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.5246    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.6510    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.8054    0.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6813   -1.4970    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.4262    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    1.7160    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.4676   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.7427    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4129    1.4160    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.3776    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    1.3683   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.7787    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.9481   -0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3975   -0.7860   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.5479   -1.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7796   -0.8394   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.8882   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3953   -3.0861    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    0.0118    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0083   -1.1718    0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7588   -1.8104    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.1714   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -2.4678   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.8015   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.3076   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -1.6601   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.4103   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    0.6368    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    2.4138   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    1.1227   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    3.2619    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.5805    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    3.3104    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.8521   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.1456   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.1579   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1091   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    0.3409   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.7851    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.4583    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -2.5719    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -1.0528   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.8257    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -1.6619    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.4931    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.6256    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    2.2905    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4238   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.4373   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.8163   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    2.5110    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.0851    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.1613    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    2.3587   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.0017   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.3853   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.1089    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -0.0957    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.6197    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.6390    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -0.6560   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -2.5327   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.8346   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.2520   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.6146   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.0319    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.5325    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -2.9149    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -1.4944    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.0478    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34  2  1  0
 33  5  1  0
 22 11  1  0
 22 16  1  0
 31 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.775   0.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.109  -0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.109  -2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.775  -2.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.441  -2.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.441  -0.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.108   0.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.108  -2.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.774  -2.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.774  -0.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.774   2.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.108   1.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.440   0.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.440   1.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.893   2.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.893  -0.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.227   0.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.227   1.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.227   4.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.893   4.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.561   2.530   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.561   4.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.441   0.990   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.775   1.760   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.442   0.220   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.442  -2.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.545  -4.194   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.005  -4.194   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.774   0.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.440  -1.320   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -0.440   3.300   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.561   0.990   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.894   1.760   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.561  -0.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.453   5.624   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.580   4.519   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.227   6.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   27   28                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   29                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   30                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   31                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   32                                             
CONECT   19   20   22   37                                                  
CONECT   20   15   19   35   36                                             
CONECT   21   18   22                                                       
CONECT   22   19   21                                                       
CONECT   23    6                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   20                                                            
CONECT   36   20                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0302616
HETATM    1  C1  UNL     1      -4.411  -1.401  -2.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.955  -0.983  -0.721  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.553   0.398  -0.840  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.392   1.368  -0.944  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.697   1.342   0.395  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.735   1.811   1.364  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.088   1.071   2.293  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.291   3.058   1.219  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.595   2.344   0.447  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.441   2.013  -0.440  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.859   0.649  -0.237  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.779  -0.089  -1.558  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.719  -0.187   0.650  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.170  -1.156   1.346  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.264  -1.525   1.350  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.092  -0.651   0.428  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.572  -0.805   0.653  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.681  -1.497   2.042  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.387   0.426   0.709  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.705   1.716   0.314  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.480   1.468  -0.580  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.550   0.743   0.375  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.413   1.416   1.690  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.758   0.378   0.108  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.960   1.368  -1.027  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.863   0.779   1.111  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.195  -0.948  -0.403  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.398  -0.786  -1.094  1.00  0.00           O  
HETATM   29  C26 UNL     1       4.122  -1.548  -1.222  1.00  0.00           C  
HETATM   30  O4  UNL     1       3.780  -0.839  -2.354  1.00  0.00           O  
HETATM   31  C27 UNL     1       3.019  -1.888  -0.297  1.00  0.00           C  
HETATM   32  O5  UNL     1       3.395  -3.086   0.359  1.00  0.00           O  
HETATM   33  C28 UNL     1      -3.197   0.012   0.819  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.008  -1.172   0.397  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.759  -1.810   1.577  1.00  0.00           C  
HETATM   36  O6  UNL     1      -3.087  -2.171  -0.002  1.00  0.00           O  
HETATM   37  H1  UNL     1      -4.704  -2.468  -2.307  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.954  -0.802  -2.852  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.330  -1.308  -2.164  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.845  -1.660  -0.554  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.183   0.410  -1.736  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.101   0.637   0.086  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.755   2.414  -1.085  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.785   1.123  -1.802  1.00  0.00           H  
HETATM   45  H9  UNL     1      -6.256   3.262   1.035  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.322   2.581   1.494  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.025   3.310   0.049  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.714   2.852  -0.299  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.801   2.146  -1.503  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.016  -1.158  -1.477  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.146   0.109  -2.131  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.589   0.341  -2.218  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.795  -1.785   2.008  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.575  -1.458   2.416  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.322  -2.572   0.973  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.818  -1.053  -0.604  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.429  -0.826   2.857  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.798  -1.662   2.154  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.258  -2.493   2.037  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.603   0.626   1.812  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.281   2.290   1.180  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.320   2.424  -0.226  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.145   2.437  -0.920  1.00  0.00           H  
HETATM   64  H28 UNL     1       1.864   0.816  -1.371  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.292   2.511   1.557  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.569   1.085   2.141  1.00  0.00           H  
HETATM   67  H31 UNL     1       1.166   1.161   2.450  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.294   2.359  -0.652  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.876   1.002  -1.581  1.00  0.00           H  
HETATM   70  H34 UNL     1       4.163   1.385  -1.758  1.00  0.00           H  
HETATM   71  H35 UNL     1       6.756   1.109   0.573  1.00  0.00           H  
HETATM   72  H36 UNL     1       6.153  -0.096   1.731  1.00  0.00           H  
HETATM   73  H37 UNL     1       5.480   1.620   1.735  1.00  0.00           H  
HETATM   74  H38 UNL     1       5.433  -1.639   0.432  1.00  0.00           H  
HETATM   75  H39 UNL     1       7.098  -0.656  -0.392  1.00  0.00           H  
HETATM   76  H40 UNL     1       4.529  -2.533  -1.610  1.00  0.00           H  
HETATM   77  H41 UNL     1       4.572  -0.835  -2.947  1.00  0.00           H  
HETATM   78  H42 UNL     1       2.177  -2.252  -0.966  1.00  0.00           H  
HETATM   79  H43 UNL     1       3.916  -3.615  -0.267  1.00  0.00           H  
HETATM   80  H44 UNL     1      -3.286   0.032   1.957  1.00  0.00           H  
HETATM   81  H45 UNL     1      -4.233  -1.532   2.513  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.744  -2.915   1.511  1.00  0.00           H  
HETATM   83  H47 UNL     1      -5.806  -1.494   1.615  1.00  0.00           H  
HETATM   84  H48 UNL     1      -3.547  -3.048   0.083  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   34   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    9   33
CONECT    6    7    7    8
CONECT    8   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   22
CONECT   12   50   51   52
CONECT   13   14   14   33
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   22   56
CONECT   17   18   19   31
CONECT   18   57   58   59
CONECT   19   20   24   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23
CONECT   23   65   66   67
CONECT   24   25   26   27
CONECT   25   68   69   70
CONECT   26   71   72   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   78
CONECT   32   79
CONECT   33   34   80
CONECT   34   35   36
CONECT   35   81   82   83
CONECT   36   84
END

HMDB0302616
     RDKit          3D
1-beta-Hydroxyeuscaphic acid
 84 88  0  0  0  0  0  0  0  0999 V2000
   -4.4109   -1.4014   -2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547   -0.9825   -0.7213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5527    0.3977   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.3677   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.3425    0.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7353    1.8113    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.0715    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.0582    1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.3440    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    2.0134   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.6489   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786   -0.0886   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.1874    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.1558    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.5246    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.6510    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.8054    0.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6813   -1.4970    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    0.4262    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    1.7160    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.4676   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.7427    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4129    1.4160    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.3776    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    1.3683   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.7787    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -0.9481   -0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3975   -0.7860   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.5479   -1.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7796   -0.8394   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.8882   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3953   -3.0861    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    0.0118    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0083   -1.1718    0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7588   -1.8104    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.1714   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -2.4678   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.8015   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.3076   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -1.6601   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.4103   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012    0.6368    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    2.4138   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    1.1227   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    3.2619    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    2.5805    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    3.3104    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.8521   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.1456   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.1579   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1091   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    0.3409   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.7851    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.4583    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -2.5719    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -1.0528   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.8257    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -1.6619    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.4931    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.6256    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    2.2905    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    2.4238   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.4373   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.8163   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    2.5110    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.0851    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.1613    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    2.3587   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.0017   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.3853   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.1089    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -0.0957    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.6197    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -1.6390    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -0.6560   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -2.5327   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.8346   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.2520   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.6146   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.0319    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.5325    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -2.9149    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -1.4944    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.0478    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34  2  1  0
 33  5  1  0
 22 11  1  0
 22 16  1  0
 31 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,2R,4AS,6as,6BR,10S,11S,12S,12ar,14BS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
1-b-Hydroxyeuscaphate	Generator
1-b-Hydroxyeuscaphic acid	Generator
1-beta-Hydroxyeuscaphate	Generator
1-Β-hydroxyeuscaphate	Generator
1-Β-hydroxyeuscaphic acid	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12C3=CCC4[C@@]5(C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1

InChI Key

VULLSLYDWNGNKZ-RIXBZXPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Loquat (FooDB: FOOD00076)

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	3.9	ALOGPS
logP	3.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.87 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	219.324	32859911
AllCCS	[M+H-H2O]+	217.866	32859911
AllCCS	[M+Na]+	221.028	32859911
AllCCS	[M+NH4]+	220.651	32859911
AllCCS	[M-H]-	215.947	32859911
AllCCS	[M+Na-2H]-	218.333	32859911
AllCCS	[M+HCOO]-	221.102	32859911
DeepCCS	[M-2H]-	256.189	30932474
DeepCCS	[M+Na]+	229.963	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-beta-Hydroxyeuscaphic acid,2TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4443.0	Semi standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,2TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4533.7	Standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,2TBDMS,isomer #3	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4448.8	Standard polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4519.4	Semi standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4735.3	Standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #2	C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4427.7	Standard polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4578.3	Semi standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4765.6	Standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #4	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O	4357.0	Standard polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4545.0	Semi standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4772.6	Standard non polar	33892256
1-beta-Hydroxyeuscaphic acid,3TBDMS,isomer #6	C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)O[Si](C)(C)C(C)(C)C	4407.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 10V, Positive-QTOF	splash10-052r-0000920000-e37327e358686233aa86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 20V, Positive-QTOF	splash10-0673-0001900000-27a531f8634507c07768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 40V, Positive-QTOF	splash10-05n3-2047900000-849794679fedc76a7b90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 10V, Negative-QTOF	splash10-0udi-0000980000-30500067571dbe95ef9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 20V, Negative-QTOF	splash10-0k9f-0000920000-f11cfe5981263c4ee825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 40V, Negative-QTOF	splash10-0006-0101900000-ac9d5671ed2af1335736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 10V, Positive-QTOF	splash10-0a4i-0000490000-e07dd933aa5e3f42541a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 20V, Positive-QTOF	splash10-0a4i-1113930000-c3ba14eea22b7fb11c13	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 40V, Positive-QTOF	splash10-0a4i-6779000000-6b19b5ae806f996586fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 10V, Negative-QTOF	splash10-0udi-0000090000-34c89fbdc51389a93028	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 20V, Negative-QTOF	splash10-0udi-0000970000-d03754e4ad738f393631	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-beta-Hydroxyeuscaphic acid 40V, Negative-QTOF	splash10-0udi-0002890000-8cdff41d5c90be9d2a01	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB005391

KNApSAcK ID

Not Available

Chemspider ID

59696361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 1-beta-Hydroxyeuscaphic acid (HMDB0302616)

MOL for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

3D MOL for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

3D SDF for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

3D-SDF for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

PDB for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

3D PDB for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

SMILES for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

INCHI for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

Structure for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

3D Structure for HMDB0302616 (1-beta-Hydroxyeuscaphic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra