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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:48:21 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037555

Secondary Accession Numbers

HMDB37555

Metabolite Identification

Common Name

Sandoricin

Description

Sandoricin belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Sandoricin has been detected, but not quantified in, fruits. This could make sandoricin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sandoricin.

Structure

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


  Mrv0541 05061309512D          

 42 46  0  0  0  0            999 V2000
   -2.6775    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9653    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    2.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -2.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 19 20  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037555
     RDKit          3D
Sandoricin
 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3852   -1.3149    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.7316    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.6006    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.5602    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.1264    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.7212    1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.7198    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    3.3096    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    3.1899    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.3189    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.6728    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.6782   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.4093   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.2383   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.5953   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.5420   -3.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.6998   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0672    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.9950    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1078   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.6476    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -3.4650    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.2399    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -1.1918   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.1053   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.5552   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.5676   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.1331   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -3.3391   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.8942   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -3.9433   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.2284   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.3139   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -0.5564    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.7309    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    2.1402   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.8324    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.3520    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    4.1148   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    4.7871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3812    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.0837   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.2495    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6087    0.8658    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.8743    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    2.5229    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    1.6568   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.4575    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    3.9666    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    3.8354    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0016    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.3999    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.6942    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1888   -2.9207    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -3.4668   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.7367    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.6483   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4624   -2.2374    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -4.6909   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -4.2599   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5039    0.9119   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 12 18  1  0
 18 19  1  0
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 21 22  1  0
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 27 32  1  0
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 41 42  1  0
 23  2  1  0
 41 25  1  0
 41  3  1  0
 23 10  1  0
 17 13  2  0
  1 43  1  0
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  3 45  1  0
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 36 75  1  0
 36 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END


  Mrv0541 05061309512D          

 42 46  0  0  0  0            999 V2000
   -2.6775    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    2.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -2.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037555

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3

> <INCHI_KEY>
FPZCLGWPFTXULY-UHFFFAOYSA-N

> <FORMULA>
C31H40O11

> <MOLECULAR_WEIGHT>
588.6427

> <EXACT_MASS>
588.257062122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.73643850131148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
1.9624073826666677

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.491820174530382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1555164736868817

> <JCHEM_POLAR_SURFACE_AREA>
147.8

> <JCHEM_REFRACTIVITY>
143.48549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037555
     RDKit          3D
Sandoricin
 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3852   -1.3149    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.7316    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.6006    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.5602    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.1264    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.7212    1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.7198    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    3.3096    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    3.1899    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.3189    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.6728    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.6782   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.4093   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.2383   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.5953   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.5420   -3.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.6998   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0672    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.9950    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1078   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.6476    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -3.4650    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.2399    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -1.1918   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.1053   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.5552   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.5676   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.1331   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -3.3391   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.8942   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -3.9433   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.2284   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.3139   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -0.5564    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.7309    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    2.1402   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.8324    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.3520    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    4.1148   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    4.7871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3812    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.0837   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.2495    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -0.8016    3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.8658    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.8743    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    2.5229    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    1.6568   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.4575    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    3.9666    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    3.8354    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0016    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.3999    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.6942    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.1601    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -2.2128   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.9854   -4.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5790   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.9207    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -3.4668   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.7367    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.6483   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.9825   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.2374    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -4.6909   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -4.2599   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -3.0769   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.4248   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -0.4104   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    1.2511   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.2545    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -0.0349    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.6573    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.8779    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.2193   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.7191    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    5.5080    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    5.2368   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    4.0793    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    2.1470   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.5361   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.9119   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  1  0
 23  2  1  0
 41 25  1  0
 41  3  1  0
 23 10  1  0
 17 13  2  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.998   0.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.812  -0.886   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.208  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.257  -0.408   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.509   0.938   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.515  -0.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.145  -0.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.466  -1.634   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.440  -3.174   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.094  -3.922   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.069  -5.462   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.089   2.024   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.119   0.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.013  -1.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.290  -1.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.674  -1.236   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.951  -2.096   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.502   1.161   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.608   2.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.331   3.557   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.947   2.881   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.319   0.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.780   0.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.684   1.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.073   0.536   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.613   1.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.766   1.915   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.298   0.996   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.669   1.698   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.116   3.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.745   3.236   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.452   4.072   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.573  -3.878   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.773  -3.130   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.799  -1.591   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.731  -2.117   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.462  -4.308   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.845  -3.632   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.122  -4.492   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.437   5.094   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.160   5.954   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    7                                                            
CONECT    7    6    8   29   36                                             
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18   27                                             
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   39                                                       
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   16   18   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27   36                                                  
CONECT   27   13   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    7   28   30                                                  
CONECT   30   29   32                                                       
CONECT   31   32                                                            
CONECT   32   30   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   10   34   36                                                  
CONECT   36    7   26   35   37                                             
CONECT   37   14   36                                                       
CONECT   38   39                                                            
CONECT   39   17   38   40                                                  
CONECT   40   39                                                            
CONECT   41   20   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037555
HETATM    1  C1  UNL     1       0.385  -1.315   2.883  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.712  -0.732   1.775  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.141   0.601   1.338  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.243   1.560   1.365  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.590   1.126   0.889  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.566   1.721   1.765  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.421   2.720   1.423  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.427   3.310   2.366  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.394   3.190   0.283  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.867  -0.319   0.852  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.431  -0.673   2.260  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.995  -0.678  -0.075  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.810  -0.409  -1.490  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.193  -1.238  -2.403  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.229  -0.595  -3.640  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.834   0.542  -3.449  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.193   0.700  -2.212  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.311  -2.067   0.162  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.267  -2.995   0.209  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.332  -4.108  -0.410  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.076  -2.648   1.003  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.017  -3.465   0.539  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.681  -1.240   0.741  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.045  -1.192  -0.510  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.321  -1.105  -0.277  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.194  -1.555  -1.405  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.578  -1.568  -0.773  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.538  -2.133  -1.609  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.139  -3.339  -1.350  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.173  -3.894  -2.286  1.00  0.00           C  
HETATM   31  O9  UNL     1      -3.787  -3.943  -0.311  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.042  -0.228  -0.284  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.971   0.314  -1.356  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.977  -0.556   0.894  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.011   0.731   0.159  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.167   2.140  -0.368  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.395   2.832   0.006  1.00  0.00           C  
HETATM   38  O10 UNL     1      -4.269   2.352   0.749  1.00  0.00           O  
HETATM   39  O11 UNL     1      -3.604   4.115  -0.500  1.00  0.00           O  
HETATM   40  C29 UNL     1      -4.790   4.787  -0.140  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.569   0.381   0.036  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.121   1.084  -1.124  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.737  -2.250   3.268  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.346  -0.802   3.529  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.609   0.866   2.141  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.365   1.874   2.448  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.945   2.523   0.875  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.757   1.657  -0.083  1.00  0.00           H  
HETATM   49  H7  UNL     1       5.804   2.457   2.976  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.859   3.967   3.052  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.231   3.835   1.826  1.00  0.00           H  
HETATM   52  H10 UNL     1       4.323   0.002   2.394  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.669  -0.400   2.988  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.802  -1.694   2.289  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.954  -0.160   0.240  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.747  -2.213  -2.301  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.822  -0.985  -4.581  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.706   1.579  -1.870  1.00  0.00           H  
HETATM   59  H17 UNL     1       2.189  -2.921   2.074  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.114  -3.467  -0.461  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.610  -1.737   0.614  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.951  -2.648  -1.563  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.126  -0.983  -2.327  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.462  -2.237   0.107  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.728  -4.691  -1.730  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.702  -4.260  -3.205  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.906  -3.077  -2.451  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.023   0.425  -1.021  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.053  -0.410  -2.223  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.667   1.251  -1.808  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.020  -0.255   0.690  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.605  -0.035   1.812  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.038  -1.657   1.081  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.184   0.878   1.281  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.922   2.219  -1.446  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.327   2.719   0.130  1.00  0.00           H  
HETATM   77  H35 UNL     1      -4.536   5.508   0.661  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.251   5.237  -1.025  1.00  0.00           H  
HETATM   79  H37 UNL     1      -5.546   4.079   0.292  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.260   2.147  -1.004  1.00  0.00           H  
HETATM   81  H39 UNL     1       1.079   0.536  -1.368  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.504   0.912  -2.023  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3   23
CONECT    3    4   41   45
CONECT    4    5   46   47
CONECT    5    6   10   48
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   49   50   51
CONECT   10   11   12   23
CONECT   11   52   53   54
CONECT   12   13   18   55
CONECT   13   14   17   17
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17
CONECT   17   58
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24
CONECT   24   25
CONECT   25   26   41   61
CONECT   26   27   62   63
CONECT   27   28   32   64
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   65   66   67
CONECT   32   33   34   35
CONECT   33   68   69   70
CONECT   34   71   72   73
CONECT   35   36   41   74
CONECT   36   37   75   76
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   77   78   79
CONECT   41   42
CONECT   42   80   81   82
END

HMDB0037555
     RDKit          3D
Sandoricin
 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3852   -1.3149    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.7316    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.6006    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.5602    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.1264    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.7212    1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.7198    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    3.3096    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    3.1899    0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.3189    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.6728    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.6782   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.4093   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.2383   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.5953   -3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.5420   -3.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.6998   -2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0672    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.9950    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1078   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -2.6476    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -3.4650    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.2399    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -1.1918   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.1053   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.5552   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.5676   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.1331   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -3.3391   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.8942   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -3.9433   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -0.2284   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    0.3139   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -0.5564    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.7309    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    2.1402   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.8324    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.3520    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    4.1148   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    4.7871   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3812    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.0837   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.2495    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -0.8016    3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    0.8658    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.8743    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    2.5229    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    1.6568   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.4575    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    3.9666    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    3.8354    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0016    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.3999    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.6942    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.1601    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -2.2128   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.9854   -4.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.5790   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.9207    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -3.4668   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -1.7367    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.6483   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -0.9825   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.2374    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -4.6909   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -4.2599   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -3.0769   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.4248   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -0.4104   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    1.2511   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.2545    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -0.0349    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.6573    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.8779    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.2193   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.7191    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    5.5080    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    5.2368   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    4.0793    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    2.1470   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.5361   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.9119   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
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 27 32  1  0
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 35 36  1  0
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 35 41  1  0
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 23  2  1  0
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 23 10  1  0
 17 13  2  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 11 52  1  0
 11 53  1  0
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 12 55  1  0
 14 56  1  0
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 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetic acid	HMDB
Sandoricin	MeSH

Chemical Formula

C₃₁H₄₀O₁₁

Average Molecular Weight

588.6427

Monoisotopic Molecular Weight

588.257062122

IUPAC Name

methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

Traditional Name

methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

CAS Registry Number

133585-55-4

SMILES

COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3

InChI Key

FPZCLGWPFTXULY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxane
Furan
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037555)

Source

Endogenous

Endogenous (HMDB: HMDB0037555)

Plant

Plant (HMDB: HMDB0037555)

Exogenous

Food

Food (HMDB: HMDB0037555)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0037555)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037555)

Role

Biological role

Energy source (HMDB: HMDB0037555)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037555)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 217 °C	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
Water Solubility	0.043 g/L	ALOGPS
logP	3.34	ALOGPS
logP	1.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.49 m³·mol⁻¹	ChemAxon
Polarizability	59.74 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.477	31661259
DarkChem	[M-H]-	227.504	31661259
DeepCCS	[M-2H]-	260.822	30932474
DeepCCS	[M+Na]+	236.04	30932474
AllCCS	[M+H]+	229.7	32859911
AllCCS	[M+H-H2O]+	228.5	32859911
AllCCS	[M+NH4]+	230.8	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	234.3	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	240.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sandoricin	COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	4741.2	Standard polar	33892256
Sandoricin	COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	3244.8	Standard non polar	33892256
Sandoricin	COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	3956.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sandoricin,1TMS,isomer #1	C=C1C2CC(OC(C)=O)C3(C)C(C4=COC=C4)OC(=O)C(O[Si](C)(C)C)C13OC1CC(OC(C)=O)C(C)(C)C(CC(=O)OC)C12C	3740.8	Semi standard non polar	33892256
Sandoricin,1TBDMS,isomer #1	C=C1C2CC(OC(C)=O)C3(C)C(C4=COC=C4)OC(=O)C(O[Si](C)(C)C(C)(C)C)C13OC1CC(OC(C)=O)C(C)(C)C(CC(=O)OC)C12C	3989.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sandoricin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0in9-1010290000-8ed33b2ea753a12e365a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sandoricin GC-MS (1 TMS) - 70eV, Positive	splash10-00ea-7022596000-e7f9c5b3f05e30cb3996	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sandoricin GC-MS ("Sandoricin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sandoricin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 10V, Positive-QTOF	splash10-0551-0000090000-dc2e485c396160326f7c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 20V, Positive-QTOF	splash10-004i-0001490000-3dc45b5a64e16594d9f9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 40V, Positive-QTOF	splash10-002s-4100930000-648cc668c4f4bcb4235b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 10V, Negative-QTOF	splash10-002v-0000190000-580b19793c4bf5187817	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 20V, Negative-QTOF	splash10-0a4m-2000190000-cfb62b7848f873bc9dde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 40V, Negative-QTOF	splash10-08mv-7100890000-f0e4b7521760ba9470ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 10V, Positive-QTOF	splash10-00kr-0000590000-d5e2aae2751bb37ebaf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 20V, Positive-QTOF	splash10-05pa-4000590000-cf22d7a4f45a499edb7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 40V, Positive-QTOF	splash10-0a4s-7000490000-ed814d5d5be6b352153f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 10V, Negative-QTOF	splash10-000i-4000090000-59d49fe1e863af9c197d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 20V, Negative-QTOF	splash10-0aor-6000590000-994140b0c9620c78d1ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandoricin 40V, Negative-QTOF	splash10-052f-9000240000-98c36c7697689e9cc49b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB016637

KNApSAcK ID

Not Available

Chemspider ID

3051513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3825286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862001

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sandoricin (HMDB0037555)

MOL for HMDB0037555 (Sandoricin)

3D MOL for HMDB0037555 (Sandoricin)

3D SDF for HMDB0037555 (Sandoricin)

3D-SDF for HMDB0037555 (Sandoricin)

PDB for HMDB0037555 (Sandoricin)

3D PDB for HMDB0037555 (Sandoricin)

SMILES for HMDB0037555 (Sandoricin)

INCHI for HMDB0037555 (Sandoricin)

Structure for HMDB0037555 (Sandoricin)

3D Structure for HMDB0037555 (Sandoricin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra