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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:48:26 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037556

Secondary Accession Numbers

HMDB37556

Metabolite Identification

Common Name

6-Hydroxysandoricin

Description

6-Hydroxysandoricin, also known as Tyr or tirosina, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on 6-Hydroxysandoricin.

Structure

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

  Mrv0541 05061309512D          

 43 47  0  0  0  0            999 V2000
   -2.6774    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    3.1458    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 28  1  0  0  0  0
  7 35  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 34  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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0037556
     RDKit          3D
6-Hydroxysandoricin
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.4571   -1.7881    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.0798    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.3416    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.2465   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.4498    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.5612   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.7327   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.6945   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.7828   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.5314    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.3228    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.6312    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.7895   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3905   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.3195   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    0.6982   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.3759   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.8609    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    1.8943    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.8518    3.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.7690    3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.0495    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.0155    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.9032    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0178    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.2991    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.1661   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.3579   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    4.0307   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    5.3089   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    3.5101   -2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.1871   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.0483   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7999    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -0.1552   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.1134   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.8443    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.5393   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.3422    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.1661   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -4.5608   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.2004    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.6067    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.6060    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -2.5814    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.3214    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.3574   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -2.1100   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -2.5000    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.8871   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -2.4351   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -3.6838   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.9174    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -2.0451    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.6774    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    0.5059    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.8410   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.6677   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.1416   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.1209    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.1956    4.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1951    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.8812    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.9732    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.8537   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    5.5140   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    5.2372   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    6.1374   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.8929   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    2.0471   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.2875   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.9965    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    1.3861    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.8526   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.4598   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9289   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.2989    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -4.8486   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -5.0562   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -4.9094   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.0883    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.2567    3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -1.6906    2.3504 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
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
 23  2  1  0
 42 25  1  0
 42  3  1  0
 23 10  1  0
 17 13  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 21 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
M  END

  Mrv0541 05061309512D          

 43 47  0  0  0  0            999 V2000
   -2.6774    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    1.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    3.1458    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 28  1  0  0  0  0
  7 35  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 34  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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037556

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(O)C1C(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/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

> <INCHI_KEY>
NKHYHRMLCJNKHW-UHFFFAOYSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.6421

> <EXACT_MASS>
604.251976744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.81665697967624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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]-2-hydroxyacetate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.1692951920000012

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.477910268121285

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444489240162591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1555503841964803

> <JCHEM_POLAR_SURFACE_AREA>
168.03

> <JCHEM_REFRACTIVITY>
144.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-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]-2-hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037556
     RDKit          3D
6-Hydroxysandoricin
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.4571   -1.7881    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.0798    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.3416    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.2465   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.4498    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.5612   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.7327   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.6945   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.7828   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.5314    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.3228    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.6312    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.7895   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3905   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.3195   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    0.6982   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.3759   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.8609    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    1.8943    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.8518    3.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.7690    3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.0495    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.0155    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.9032    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0178    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.2991    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.1661   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.3579   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    4.0307   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    5.3089   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    3.5101   -2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.1871   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.0483   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7999    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -0.1552   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.1134   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.8443    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.5393   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.3422    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.1661   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -4.5608   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.2004    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.6067    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.6060    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -2.5814    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.3214    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.3574   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -2.1100   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -2.5000    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.8871   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -2.4351   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -3.6838   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.9174    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -2.0451    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.6774    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    0.5059    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.8410   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.6677   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.1416   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.1209    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.1956    4.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1951    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.8812    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.9732    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.8537   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    5.5140   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    5.2372   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    6.1374   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.8929   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    2.0471   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.2875   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.9965    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    1.3861    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.8526   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.4598   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9289   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.2989    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -4.8486   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -5.0562   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -4.9094   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.0883    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.2567    3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -1.6906    2.3504 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
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
 23  2  1  0
 42 25  1  0
 42  3  1  0
 23 10  1  0
 17 13  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 21 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  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      -4.811  -0.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.207  -1.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.257  -0.410   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.509   0.937   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.514  -0.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.144  -0.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.464  -1.634   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.438  -3.174   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.092  -3.921   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.065  -5.461   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.045   1.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.084   0.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.041  -1.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.353  -1.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707  -1.167   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.019  -1.974   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.439   1.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.482   2.719   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.837   3.451   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.290   0.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.750   0.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.603   1.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.071   0.535   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.001  -0.229   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.612   1.147   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.765   1.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.297   0.994   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.668   1.696   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.116   3.937   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.745   3.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.452   4.070   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.575  -3.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.771  -3.129   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.797  -1.589   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.755  -2.169   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.621  -4.246   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.976  -3.514   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.288  -4.321   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.816   2.793   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.170   3.526   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.213   5.065   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.902   5.872   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   28   35                                             
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18   26                                             
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   38                                                       
CONECT   18   13   19   22                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   18   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   35                                                  
CONECT   26   13   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28    7   27   29                                                  
CONECT   29   28   31                                                       
CONECT   30   31                                                            
CONECT   31   29   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   10   33   35                                                  
CONECT   35    7   25   34   36                                             
CONECT   36   14   35                                                       
CONECT   37   38                                                            
CONECT   38   17   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   19   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0037556
HETATM    1  C1  UNL     1       0.457  -1.788   3.238  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.564  -1.080   2.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.316  -1.342   0.923  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.566  -1.246  -0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.038  -1.450   0.034  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.683  -1.561  -1.214  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.200  -2.733  -1.712  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.851  -2.694  -3.044  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.123  -3.783  -1.066  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.622  -0.531   1.013  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.517  -1.323   1.986  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.423   0.631   0.544  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.508   0.790  -0.937  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.601   1.390  -1.787  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.098   1.319  -3.071  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.265   0.698  -3.008  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.530   0.376  -1.765  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.059   1.861   1.150  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.747   1.894   2.479  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.100   2.852   3.198  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.976   0.769   3.061  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.745   0.050   3.941  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.478   0.016   1.871  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.818   0.903   1.031  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.559   1.018   1.312  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.005   2.299   0.712  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.664   2.166  -0.634  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.245   3.358  -1.063  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.942   4.031  -2.237  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.627   5.309  -2.606  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.079   3.510  -2.952  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.809   1.187  -0.488  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.449   1.048  -1.878  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.823   1.800   0.389  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.264  -0.155  -0.134  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.411  -1.113  -0.132  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.409  -0.844   0.759  1.00  0.00           O  
HETATM   38  C28 UNL     1      -3.098  -2.539  -0.159  1.00  0.00           C  
HETATM   39  O11 UNL     1      -3.677  -3.342   0.656  1.00  0.00           O  
HETATM   40  O12 UNL     1      -2.199  -3.166  -1.010  1.00  0.00           O  
HETATM   41  C29 UNL     1      -1.952  -4.561  -0.974  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.352  -0.200   1.032  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.108  -0.607   2.315  1.00  0.00           C  
HETATM   44  H1  UNL     1       1.080  -1.606   4.102  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.280  -2.581   3.280  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.760  -2.321   1.126  1.00  0.00           H  
HETATM   47  H4  UNL     1       0.485  -0.357  -0.891  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.304  -2.110  -0.932  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.074  -2.500   0.468  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.454  -1.887  -3.682  1.00  0.00           H  
HETATM   51  H8  UNL     1       4.935  -2.435  -2.866  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.869  -3.684  -3.535  1.00  0.00           H  
HETATM   53  H10 UNL     1       2.963  -1.917   2.699  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.066  -2.045   1.308  1.00  0.00           H  
HETATM   55  H12 UNL     1       4.318  -0.677   2.395  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.512   0.506   0.849  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.663   1.841  -1.504  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.695   1.668  -4.000  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.424  -0.142  -1.436  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.088   1.121   3.625  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.509   0.196   4.896  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.561   1.195   2.432  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.699   2.881   1.359  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.136   2.973   0.559  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.929   1.854  -1.405  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.477   5.514  -1.943  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.045   5.237  -3.646  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.891   6.137  -2.559  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.560   0.893  -1.759  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.367   2.047  -2.346  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.963   0.288  -2.487  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.523   1.996   1.438  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.854   1.386   0.302  1.00  0.00           H  
HETATM   74  H31 UNL     1      -3.961   2.853  -0.021  1.00  0.00           H  
HETATM   75  H32 UNL     1      -1.660  -0.460  -1.038  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.903  -0.929  -1.149  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.239  -1.299   0.485  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.269  -4.849  -0.165  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.929  -5.056  -0.780  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.624  -4.909  -1.973  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.042  -0.088   2.462  1.00  0.00           H  
HETATM   82  H39 UNL     1      -1.453  -0.257   3.169  1.00  0.00           H  
HETATM   83  H40 UNL     1      -2.296  -1.691   2.350  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   23
CONECT    3    4   42   46
CONECT    4    5   47   48
CONECT    5    6   10   49
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   50   51   52
CONECT   10   11   12   23
CONECT   11   53   54   55
CONECT   12   13   18   56
CONECT   13   14   17   17
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17
CONECT   17   59
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24
CONECT   24   25
CONECT   25   26   42   62
CONECT   26   27   63   64
CONECT   27   28   32   65
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   66   67   68
CONECT   32   33   34   35
CONECT   33   69   70   71
CONECT   34   72   73   74
CONECT   35   36   42   75
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   78   79   80
CONECT   42   43
CONECT   43   81   82   83
END

HMDB0037556
     RDKit          3D
6-Hydroxysandoricin
 83 87  0  0  0  0  0  0  0  0999 V2000
    0.4571   -1.7881    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.0798    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.3416    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.2465   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.4498    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.5612   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.7327   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.6945   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.7828   -1.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.5314    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.3228    1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.6312    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.7895   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.3905   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.3195   -3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    0.6982   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.3759   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.8609    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    1.8943    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.8518    3.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.7690    3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.0495    3.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.0155    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.9032    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.0178    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.2991    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    2.1661   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.3579   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    4.0307   -2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    5.3089   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    3.5101   -2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.1871   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.0483   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7999    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -0.1552   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.1134   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -0.8443    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -2.5393   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.3422    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.1661   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -4.5608   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.2004    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.6067    2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.6060    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -2.5814    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.3214    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.3574   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -2.1100   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -2.5000    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.8871   -3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -2.4351   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -3.6838   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.9174    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -2.0451    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.6774    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    0.5059    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.8410   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.6677   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.1416   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.1209    3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.1956    4.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1951    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.8812    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.9732    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.8537   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    5.5140   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    5.2372   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    6.1374   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.8929   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    2.0471   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.2875   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.9965    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    1.3861    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.8526   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.4598   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.9289   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.2989    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -4.8486   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -5.0562   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -4.9094   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.0883    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.2567    3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -1.6906    2.3504 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
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
 23  2  1  0
 42 25  1  0
 42  3  1  0
 23 10  1  0
 17 13  2  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 21 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-hydroxyphenyl)propanoic acid	HMDB
2-Amino-3-(p-hydroxyphenyl)propionic acid	HMDB
3-(p-Hydroxyphenyl)alanine	HMDB
Tirosina	HMDB
Tyr	HMDB
Tyrosin	HMDB
Y	HMDB
2-Amino-3-(4-hydroxyphenyl)propanoate	HMDB
2-Amino-3-(p-hydroxyphenyl)propionate	HMDB
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]-2-hydroxyacetic acid	HMDB
6-Hydroxysandoricin	MeSH

Chemical Formula

C₃₁H₄₀O₁₂

Average Molecular Weight

604.6421

Monoisotopic Molecular Weight

604.251976744

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]-2-hydroxyacetate

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]-2-hydroxyacetate

CAS Registry Number

133585-56-5

SMILES

COC(=O)C(O)C1C(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/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

InChI Key

NKHYHRMLCJNKHW-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

Source

Endogenous

Endogenous (HMDB: HMDB0037556)

Exogenous

Food

Food (HMDB: HMDB0037556)

Exogenous (HMDB: HMDB0037556)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037556)

Role

Biological role

Energy source (HMDB: HMDB0037556)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037556)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 255 °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	0.071 g/L	ALOGPS
logP	2.73	ALOGPS
logP	1.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	168.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.9 m³·mol⁻¹	ChemAxon
Polarizability	60.82 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]+	238.226	31661259
DarkChem	[M-H]-	226.355	31661259
DeepCCS	[M-2H]-	267.36	30932474
DeepCCS	[M+Na]+	242.297	30932474
AllCCS	[M+H]+	231.6	32859911
AllCCS	[M+H-H2O]+	230.5	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	236.4	32859911
AllCCS	[M+Na-2H]-	239.2	32859911
AllCCS	[M+HCOO]-	242.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxysandoricin	COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	4835.2	Standard polar	33892256
6-Hydroxysandoricin	COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	3273.4	Standard non polar	33892256
6-Hydroxysandoricin	COC(=O)C(O)C1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O	3982.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxysandoricin,1TMS,isomer #1	C=C1C2CC(OC(C)=O)C3(C)C(C4=COC=C4)OC(=O)C(O)C13OC1CC(OC(C)=O)C(C)(C)C(C(O[Si](C)(C)C)C(=O)OC)C12C	3758.0	Semi standard non polar	33892256
6-Hydroxysandoricin,1TMS,isomer #2	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(C(O)C(=O)OC)C12C	3762.0	Semi standard non polar	33892256
6-Hydroxysandoricin,2TMS,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(C(O[Si](C)(C)C)C(=O)OC)C12C	3740.8	Semi standard non polar	33892256
6-Hydroxysandoricin,1TBDMS,isomer #1	C=C1C2CC(OC(C)=O)C3(C)C(C4=COC=C4)OC(=O)C(O)C13OC1CC(OC(C)=O)C(C)(C)C(C(O[Si](C)(C)C(C)(C)C)C(=O)OC)C12C	4029.2	Semi standard non polar	33892256
6-Hydroxysandoricin,1TBDMS,isomer #2	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(C(O)C(=O)OC)C12C	4018.3	Semi standard non polar	33892256
6-Hydroxysandoricin,2TBDMS,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(C(O[Si](C)(C)C(C)(C)C)C(=O)OC)C12C	4235.6	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 - 6-Hydroxysandoricin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1000190000-c6508a3f9ac27320a649	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (1 TMS) - 70eV, Positive	splash10-01bc-6001179000-e858323a0b723b25965f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxysandoricin GC-MS ("6-Hydroxysandoricin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - 6-Hydroxysandoricin 10V, Positive-QTOF	splash10-0bta-0000291000-87f72b14b31432285cfe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 20V, Positive-QTOF	splash10-000b-0001390000-83be7fbf21a04294b60b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 40V, Positive-QTOF	splash10-0fdk-3000930000-d405467d2f09b07fb0e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 10V, Negative-QTOF	splash10-11ou-1000092000-7f697eda5cfa153e6c95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 20V, Negative-QTOF	splash10-096u-3000190000-374422525610748d3fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 40V, Negative-QTOF	splash10-0zg0-4000490000-b3836ac2293c69530f69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 10V, Negative-QTOF	splash10-0fk9-3000092000-45485af9be02dd0b2027	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 20V, Negative-QTOF	splash10-0a4r-6000591000-00cefbd4188c5d414658	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 40V, Negative-QTOF	splash10-052b-9000830000-090f666b77f21c34b5f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 10V, Positive-QTOF	splash10-0a4i-0000598000-f142dc5fac87d0cea471	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 20V, Positive-QTOF	splash10-0a4r-4001294000-8652e3d66cbaae9b0d6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxysandoricin 40V, Positive-QTOF	splash10-0gbc-9000282000-0aacdff2f0d2f8a15395	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tyrosine

METLIN ID

Not Available

PubChem Compound

196858

PDB ID

Not Available

ChEBI ID

185400

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862011

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 6-Hydroxysandoricin (HMDB0037556)

MOL for HMDB0037556 (6-Hydroxysandoricin)

3D MOL for HMDB0037556 (6-Hydroxysandoricin)

3D SDF for HMDB0037556 (6-Hydroxysandoricin)

3D-SDF for HMDB0037556 (6-Hydroxysandoricin)

PDB for HMDB0037556 (6-Hydroxysandoricin)

3D PDB for HMDB0037556 (6-Hydroxysandoricin)

SMILES for HMDB0037556 (6-Hydroxysandoricin)

INCHI for HMDB0037556 (6-Hydroxysandoricin)

Structure for HMDB0037556 (6-Hydroxysandoricin)

3D Structure for HMDB0037556 (6-Hydroxysandoricin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra