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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:24 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041048

Secondary Accession Numbers

HMDB41048

Metabolite Identification

Common Name

Physagulin B

Description

Physagulin B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Physagulin B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241217052D          

 38 42  0  0  0  0            999 V2000
   -3.6066   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
M  END

HMDB0041048
     RDKit          3D
Physagulin B
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7923   -1.0093    4.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1370    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.0432    3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.6755    2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.0545    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.2142    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.0864    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.2030    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.1729    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.2579    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.3546   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.8398   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    0.5428   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.6288   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    0.1222   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.9102    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.7295    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.3742    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.1464    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.1908   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.1145   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.9482   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.0452   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -1.0257   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.8773    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.5687   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -2.1815    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398   -0.1224   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    0.4489    1.4140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.0188   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.1660   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.5228   -3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.3445   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.5202   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.7515   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.9579    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.7844    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -2.0502    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -0.9631    5.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.0498    4.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.7107    5.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.0269    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.4019    3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.4295    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9177    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.3511    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.3045    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    2.2406    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.4589   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.9523   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.5069   -3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2443   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.6859   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    0.9953   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686   -0.6033   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.3548   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.0374   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.1655   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.2354   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    1.7619    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.6817   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.9947   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.6255   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.5004   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.7750   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.7267    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -2.9595    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -2.0788   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -2.7636    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    1.0812   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.6907   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -0.8122   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    0.4890   -4.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    2.5453   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.7130    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    2.6575   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.4040    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37  5  1  0
 18 10  1  0
 37 19  1  0
 35 23  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
M  END


  Mrv0541 02241217052D          

 38 42  0  0  0  0            999 V2000
   -3.6066   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041048

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3

> <INCHI_KEY>
YTYRPIHQJLEEEG-UHFFFAOYSA-N

> <FORMULA>
C30H39ClO7

> <MOLECULAR_WEIGHT>
547.079

> <EXACT_MASS>
546.238431309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.263382789363845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloro-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.009833448666665

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93860427495272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.061164245359315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2927253960856318

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
143.43370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041048
     RDKit          3D
Physagulin B
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7923   -1.0093    4.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1370    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.0432    3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.6755    2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.0545    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.2142    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.0864    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.2030    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.1729    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.2579    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.3546   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.8398   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    0.5428   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.6288   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    0.1222   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.9102    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.7295    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.3742    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.1464    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.1908   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.1145   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.9482   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.0452   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -1.0257   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.8773    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.5687   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -2.1815    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398   -0.1224   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    0.4489    1.4140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.0188   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.1660   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.5228   -3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.3445   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.5202   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.7515   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.9579    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.7844    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -2.0502    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -0.9631    5.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.0498    4.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.7107    5.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.0269    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.4019    3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.4295    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9177    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.3511    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.3045    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    2.2406    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.4589   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.9523   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.5069   -3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2443   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.6859   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    0.9953   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686   -0.6033   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.3548   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.0374   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.1655   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.2354   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    1.7619    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.6817   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.9947   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.6255   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.5004   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.7750   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.7267    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -2.9595    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -2.0788   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -2.7636    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    1.0812   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.6907   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -0.8122   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    0.4890   -4.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    2.5453   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.7130    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    2.6575   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.4040    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37  5  1  0
 18 10  1  0
 37 19  1  0
 35 23  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.732  -2.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.732  -4.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.398  -4.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.066  -4.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.066  -2.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.398  -1.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.732  -4.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -4.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -2.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.732  -1.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.071  -1.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.071  -0.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   0.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.732  -0.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.387  -2.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.284  -1.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.387   0.233   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -4.066  -5.627   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -4.066  -0.999   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.398  -0.230   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.732  -6.398   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.071  -3.315   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.071   1.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.785  -3.737   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.122  -4.508   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.459  -3.737   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.122  -6.051   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.387   1.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.050   2.547   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.724   2.547   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.061   1.775   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.395   2.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.395   4.087   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.061   4.855   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.724   4.087   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.732   1.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.730   4.858   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.061   6.398   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   18                                             
CONECT    5    4    6   10   19                                             
CONECT    6    1    5   20                                                  
CONECT    7    4    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   28                                                  
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   38                                                  
CONECT   35   30   34                                                       
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0041048
HETATM    1  C1  UNL     1      -2.792  -1.009   4.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.219  -0.137   3.838  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.562   1.043   3.710  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.289  -0.675   2.996  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.654   0.054   1.924  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.811   0.214   2.276  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.583   0.086   1.166  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.078   0.203   1.282  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.722  -1.173   1.120  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.764   1.258   0.538  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.780   1.355  -0.911  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.034   0.840  -1.584  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.017   0.543  -3.055  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.161   0.629  -0.964  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.382   0.122  -1.645  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.201   0.910   0.464  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.253   0.729   1.120  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.083   1.374   1.088  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.672  -0.146   0.056  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.105  -1.191  -0.925  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.129   1.115  -0.511  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.973   0.948  -1.517  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.078   0.045  -1.108  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.638  -1.026  -0.195  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.742  -1.877   0.372  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.105  -1.569  -0.149  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.037  -2.182   0.691  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.440  -0.122  -0.251  1.00  0.00           C  
HETATM   29 CL1  UNL     1      -4.890   0.449   1.414  1.00  0.00          CL  
HETATM   30  C24 UNL     1      -5.751   0.019  -0.975  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.631  -0.166  -2.436  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.653   0.523  -3.013  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.857   1.344  -2.108  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.570   2.520  -2.394  1.00  0.00           O  
HETATM   35  C28 UNL     1      -3.383   0.752  -0.825  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.248   1.958   0.077  1.00  0.00           C  
HETATM   37  C30 UNL     1      -0.549  -0.784   0.766  1.00  0.00           C  
HETATM   38  O7  UNL     1      -0.058  -2.050   1.182  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.214  -0.963   5.843  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.824  -2.050   4.572  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.844  -0.711   5.148  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.100   1.027   1.934  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.105   0.402   3.299  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.311   0.430   2.369  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.936  -1.918   1.359  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.545  -1.351   1.844  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.174  -1.304   0.119  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.281   2.241   0.919  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.809   2.459  -1.205  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.973   0.952  -1.506  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.303  -0.507  -3.265  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.653   1.244  -3.614  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.982   0.686  -3.426  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.898   0.995  -2.119  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.169  -0.603  -2.440  1.00  0.00           H  
HETATM   56  H18 UNL     1       8.081  -0.355  -0.934  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.535  -1.037  -1.861  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.165  -1.166  -1.176  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.803  -2.235  -0.583  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.169   1.762   0.346  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.921   1.682  -1.015  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.314   1.995  -1.774  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.458   0.626  -2.473  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.354  -0.500  -2.082  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.100  -1.775  -0.894  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.702  -1.727   1.476  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.545  -2.959   0.235  1.00  0.00           H  
HETATM   68  H30 UNL     1      -4.234  -2.079  -1.126  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.606  -2.764   1.348  1.00  0.00           H  
HETATM   70  H32 UNL     1      -6.093   1.081  -0.818  1.00  0.00           H  
HETATM   71  H33 UNL     1      -6.519  -0.691  -0.589  1.00  0.00           H  
HETATM   72  H34 UNL     1      -6.281  -0.812  -3.031  1.00  0.00           H  
HETATM   73  H35 UNL     1      -4.456   0.489  -4.079  1.00  0.00           H  
HETATM   74  H36 UNL     1      -4.206   2.545  -0.068  1.00  0.00           H  
HETATM   75  H37 UNL     1      -3.246   1.713   1.143  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.453   2.658  -0.228  1.00  0.00           H  
HETATM   77  H39 UNL     1      -0.578  -2.404   1.940  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   42
CONECT    6    7    7   43
CONECT    7    8   19
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   11   18   48
CONECT   11   12   49   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   16
CONECT   15   54   55   56
CONECT   16   17   17   18
CONECT   19   20   21   37
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   35   64
CONECT   24   25   37   65
CONECT   25   26   66   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   35
CONECT   30   31   70   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   74   75   76
CONECT   37   38
CONECT   38   77
END

HMDB0041048
     RDKit          3D
Physagulin B
 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.7923   -1.0093    4.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1370    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.0432    3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.6755    2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.0545    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.2142    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.0864    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.2030    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -1.1729    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.2579    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.3546   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.8398   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    0.5428   -3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    0.6288   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    0.1222   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.9102    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.7295    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.3742    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.1464    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.1908   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.1145   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.9482   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.0452   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -1.0257   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.8773    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -1.5687   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -2.1815    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398   -0.1224   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    0.4489    1.4140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507    0.0188   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.1660   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.5228   -3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.3445   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.5202   -2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    0.7515   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.9579    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.7844    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -2.0502    1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -0.9631    5.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.0498    4.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -0.7107    5.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.0269    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.4019    3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.4295    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9177    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.3511    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.3045    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    2.2406    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.4589   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.9523   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.5069   -3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.2443   -3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.6859   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    0.9953   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686   -0.6033   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -0.3548   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.0374   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.1655   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -2.2354   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    1.7619    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.6817   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.9947   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.6255   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.5004   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.7750   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.7267    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -2.9595    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -2.0788   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -2.7636    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    1.0812   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.6907   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -0.8122   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    0.4890   -4.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    2.5453   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.7130    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    2.6575   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.4040    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37  5  1  0
 18 10  1  0
 37 19  1  0
 35 23  1  0
 35 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Chloro-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₉ClO₇

Average Molecular Weight

547.079

Monoisotopic Molecular Weight

546.238431309

IUPAC Name

7-chloro-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

Traditional Name

7-chloro-14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate

CAS Registry Number

146713-97-5

SMILES

CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3

InChI Key

YTYRPIHQJLEEEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
5-halo-steroid
Halo-steroid
14-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Dihydropyranone
Cyclohexenone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Halohydrin
Chlorohydrin
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organohalogen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Alkyl chloride
Carbonyl group
Organochloride
Organooxygen compound
Alkyl halide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041048)
Cell membrane (HMDB: HMDB0041048)

Biofluid or Excreta

Urine (HMDB: HMDB0041048)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041048)

Cellular substructure

Extracellular (HMDB: HMDB0041048)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041048)

Source

Endogenous

Endogenous (HMDB: HMDB0041048)

Plant

Plant (HMDB: HMDB0041048)

Animal

Animal (HMDB: HMDB0041048)

Exogenous

Food

Food (HMDB: HMDB0041048)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041048)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041048)

Cellular process

Cell signaling (HMDB: HMDB0041048)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041048)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041048)

Nutrient

Nutrient (HMDB: HMDB0041048)

Molecular messenger

Signaling molecule (HMDB: HMDB0041048)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041048)

Emulsifier (HMDB: HMDB0041048)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	3.75	ALOGPS
logP	4.01	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.43 m³·mol⁻¹	ChemAxon
Polarizability	58.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.553	30932474
DeepCCS	[M+Na]+	233.807	30932474
AllCCS	[M+H]+	224.2	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physagulin B	CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C	4611.0	Standard polar	33892256
Physagulin B	CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C	3571.2	Standard non polar	33892256
Physagulin B	CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C	4159.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physagulin B,1TMS,isomer #1	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(Cl)CC=CC(=O)C34C)C12O[Si](C)(C)C	4211.8	Semi standard non polar	33892256
Physagulin B,1TMS,isomer #2	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(Cl)CC=CC(=O)C34C)C12O	4211.4	Semi standard non polar	33892256
Physagulin B,2TMS,isomer #1	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(Cl)CC=CC(=O)C34C)C12O[Si](C)(C)C	4167.5	Semi standard non polar	33892256
Physagulin B,1TBDMS,isomer #1	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(Cl)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4424.2	Semi standard non polar	33892256
Physagulin B,1TBDMS,isomer #2	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(Cl)CC=CC(=O)C34C)C12O	4441.2	Semi standard non polar	33892256
Physagulin B,2TBDMS,isomer #1	CC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(Cl)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4620.8	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 - Physagulin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9215710000-0a680f28a059c00e5bb3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (2 TMS) - 70eV, Positive	splash10-004i-5001269000-a8ab1b316ccc004297c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS ("Physagulin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	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 - Physagulin B 10V, Positive-QTOF	splash10-004j-0000690000-d09b28fe1abadf3d27d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 20V, Positive-QTOF	splash10-005i-2010940000-1b141b39ecd3d4493a4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 40V, Positive-QTOF	splash10-0gdi-5101930000-d8e7105acc952008da18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 10V, Negative-QTOF	splash10-0f6t-2000190000-c6e21ea1286082379162	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 20V, Negative-QTOF	splash10-0pbi-4100690000-f4b327ce2409b5634615	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 40V, Negative-QTOF	splash10-0a4i-9200400000-e1918911dae90d5bdb49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 10V, Positive-QTOF	splash10-01r2-0203690000-e7fedbd6eb6195de9ee9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 20V, Positive-QTOF	splash10-0ufr-1102950000-ae5a45c185ddbfc32d29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 40V, Positive-QTOF	splash10-00dl-2193410000-11b0fd098593350479d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 10V, Negative-QTOF	splash10-0002-1000290000-462a9546e484a1299016	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 20V, Negative-QTOF	splash10-0pba-6001490000-7ff1720b148f3c4bbbf3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin B 40V, Negative-QTOF	splash10-0a4m-9312620000-b80e14ae21719e74fbb4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB020921

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85083174

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Physagulin B (HMDB0041048)

MOL for HMDB0041048 (Physagulin B)

3D MOL for HMDB0041048 (Physagulin B)

3D SDF for HMDB0041048 (Physagulin B)

3D-SDF for HMDB0041048 (Physagulin B)

PDB for HMDB0041048 (Physagulin B)

3D PDB for HMDB0041048 (Physagulin B)

SMILES for HMDB0041048 (Physagulin B)

INCHI for HMDB0041048 (Physagulin B)

Structure for HMDB0041048 (Physagulin B)

3D Structure for HMDB0041048 (Physagulin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra