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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:55:08 UTC

Update Date

2021-09-24 10:55:08 UTC

HMDB ID

HMDB0304586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

hedyotisol A

Description

(16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on (16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

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


  Mrv1652308141918272D          

 45 50  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 38  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  1  0  0  0
  4 18  1  0  0  0  0
  7 43  1  0  0  0  0
 43  6  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
M  END

HMDB0304586
     RDKit          3D
hedyotisol A
105110  0  0  0  0  0  0  0  0999 V2000
   -9.7467    0.4535   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    0.4628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631   -0.7316   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.4146   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7279   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012   -2.6272    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -1.6720    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -1.1523    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.0494    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.3734    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.0828    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.4351    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.3156    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.0936    2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.5320    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.3517    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.6364    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.6920    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1264   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.1342   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    1.3066   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.3504   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    1.2778   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.1570   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    0.0963   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809   -1.1238   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -1.2880   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -0.1773   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126   -0.3401   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1586    1.0415   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9823    2.1194   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490    3.3716   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    1.1623   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.7011   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.4332   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.0732   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4327    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.2347    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0678   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -0.2321   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.1763    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2984   -2.3526   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0041    1.6488   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    1.1297   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.3997   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -0.4109   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4036    1.2986   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937   -1.5251   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.1834   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.1620   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    0.1018    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -2.1817   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -3.3406    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -3.2254   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -2.0401    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -2.8042    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -1.8774    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -0.1425    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -2.0556    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -0.3984    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.4897    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    1.6793    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.2815    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.4806    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.3717    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.1583    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.0678    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6399    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.6429    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.4779    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.7410    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.6685    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.6488    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.4318    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.7196    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.1528   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    2.1841   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.7611   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -1.9743    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272   -2.2385   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519   -1.2306   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    4.1617   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    3.6284   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402    3.1519   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    2.1324   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.3255   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.7836   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.3420   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.3541   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.0931   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.9617    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.6476   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    1.0490   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.7344   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.6457   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -2.8851   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -2.0536   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -3.0877    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    2.3386   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    0.4233   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.0398   -4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    0.6949   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689    2.2352   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    2.2108   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    3.4928   -1.8138 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 12  1  0
 36 15  1  0
 33 25  1  0
 38 36  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv1652308141918272D          

 45 50  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 38  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  1  0  0  0
  4 18  1  0  0  0  0
  7 43  1  0  0  0  0
 43  6  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304586

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CC[C@]5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28?,30?,33?,34?,35?,38-,39?,40?,41?/m1/s1

> <INCHI_KEY>
JBSUVXVGZSMGDJ-IPNOZDCUSA-N

> <FORMULA>
C41H60O4

> <MOLECULAR_WEIGHT>
616.927

> <EXACT_MASS>
616.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.42609248828559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
10.465269276666668

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
183.52110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304586
     RDKit          3D
hedyotisol A
105110  0  0  0  0  0  0  0  0999 V2000
   -9.7467    0.4535   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    0.4628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631   -0.7316   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.4146   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7279   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012   -2.6272    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -1.6720    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -1.1523    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.0494    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.3734    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.0828    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.4351    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.3156    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.0936    2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.5320    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.3517    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.6364    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.6920    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1264   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.1342   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    1.3066   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.3504   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    1.2778   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.1570   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    0.0963   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809   -1.1238   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -1.2880   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -0.1773   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126   -0.3401   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1586    1.0415   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9823    2.1194   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490    3.3716   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    1.1623   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.7011   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.4332   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.0732   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4327    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.2347    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0678   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -0.2321   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.1763    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2984   -2.3526   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0041    1.6488   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    1.1297   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.3997   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -0.4109   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4036    1.2986   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937   -1.5251   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.1834   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.1620   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    0.1018    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -2.1817   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -3.3406    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -3.2254   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -2.0401    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -2.8042    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -1.8774    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -0.1425    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -2.0556    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -0.3984    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.4897    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    1.6793    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.2815    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.4806    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.3717    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.1583    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.0678    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6399    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.6429    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.4779    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.7410    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.6685    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.6488    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.4318    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.7196    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.1528   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    2.1841   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.7611   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -1.9743    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272   -2.2385   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519   -1.2306   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    4.1617   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    3.6284   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402    3.1519   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    2.1324   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.3255   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.7836   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.3420   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.3541   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.0931   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.9617    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.6476   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    1.0490   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.7344   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.6457   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -2.8851   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -2.0536   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -3.0877    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    2.3386   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    0.4233   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.0398   -4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    0.6949   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689    2.2352   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    2.2108   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    3.4928   -1.8138 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 12  1  0
 36 15  1  0
 33 25  1  0
 38 36  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       4.265   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.931   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.931  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.599  -0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.599   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.932   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.932  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.266  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.266   0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.266   3.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.932   3.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.933   3.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.267   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267   1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.600   1.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.600   3.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.588  -2.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.933   5.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.600   6.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.267   6.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.601   5.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.934   6.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.268   5.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.934   7.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.602   6.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.268   3.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.071  -0.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.404  -1.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.404  -3.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.071  -3.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.737  -3.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.737  -1.615   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.403  -0.845   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.070  -1.615   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.264  -0.845   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.264   0.695   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.598  -1.615   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.738  -3.925   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.549  -0.585   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.840  -1.424   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.974  -2.454   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.495   2.017   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.600  -0.075   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.600   4.545   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   42   18                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   43                                             
CONECT    7    6   10   12   43                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16    7                                                  
CONECT   11   12   17                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17   44                                             
CONECT   17   11   13   16   45                                             
CONECT   18    4                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   29   33                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38    3   36                                                       
CONECT   39   30                                                            
CONECT   40   29   41                                                       
CONECT   41   40                                                            
CONECT   42    4                                                            
CONECT   43    7    6                                                       
CONECT   44   16                                                            
CONECT   45   17                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0304586
HETATM    1  C1  UNL     1      -9.747   0.454  -1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.476   0.463  -1.473  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.663  -0.732  -1.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.465  -0.415  -0.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.730  -1.728  -0.111  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.801  -2.627   0.562  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.540  -1.672   0.747  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.805  -1.152   2.173  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.341  -1.049   2.650  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.720  -0.373   1.500  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.114   1.083   1.427  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.245  -0.435   1.378  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.594   0.316   2.550  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.875   0.094   2.469  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.359  -0.532   1.183  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.844  -0.352   1.112  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.586  -1.636   1.467  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.376   0.692   2.095  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.282   0.126  -0.250  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.678   0.134  -0.297  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.359   1.307  -0.533  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.740   2.350  -0.704  1.00  0.00           O  
HETATM   23  C21 UNL     1       6.840   1.278  -0.578  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.492   0.157  -0.386  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.935   0.096  -0.425  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.581  -1.124  -0.179  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.937  -1.288  -0.200  1.00  0.00           C  
HETATM   28  C26 UNL     1      11.735  -0.177  -0.484  1.00  0.00           C  
HETATM   29  O3  UNL     1      13.113  -0.340  -0.506  1.00  0.00           O  
HETATM   30  C27 UNL     1      11.159   1.041  -0.733  1.00  0.00           C  
HETATM   31  O4  UNL     1      11.982   2.119  -1.011  1.00  0.00           O  
HETATM   32  C28 UNL     1      11.349   3.372  -1.271  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.762   1.162  -0.700  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.662  -0.701  -1.353  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.168  -0.433  -1.316  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.679   0.073  -0.005  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.105   1.433   0.127  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.811   0.235   0.127  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.656   0.068  -1.064  1.00  0.00           C  
HETATM   40  C36 UNL     1      -3.115  -0.232  -0.819  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.255  -1.176   0.298  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.298  -2.353  -0.007  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.004   1.649  -2.213  1.00  0.00           C  
HETATM   44  C40 UNL     1      -7.513   1.130  -3.575  1.00  0.00           C  
HETATM   45  C41 UNL     1      -6.872   2.400  -1.587  1.00  0.00           C  
HETATM   46  H1  UNL     1     -10.122  -0.411  -0.516  1.00  0.00           H  
HETATM   47  H2  UNL     1     -10.404   1.299  -1.183  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.294  -1.525  -0.782  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.298  -1.183  -2.193  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.787   0.162  -1.012  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.760   0.102   0.565  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.570  -2.182  -1.106  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.218  -3.341   1.178  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.345  -3.225  -0.189  1.00  0.00           H  
HETATM   55  H10 UNL     1      -7.435  -2.040   1.222  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.349  -2.804   1.006  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.348  -1.877   2.789  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.206  -0.143   2.192  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.910  -2.056   2.820  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.327  -0.398   3.534  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.915   1.490   2.464  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.485   1.679   0.762  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.163   1.282   1.241  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.900  -1.481   1.512  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.893   1.372   2.584  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.045  -0.158   3.474  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.368   1.068   2.611  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.147  -0.640   3.279  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.164  -1.643   1.166  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.894  -2.478   1.286  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.538  -1.741   0.946  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.822  -1.668   2.569  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.498   0.649   1.946  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.222   0.432   3.139  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.108   1.720   1.797  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.895   1.153  -0.395  1.00  0.00           H  
HETATM   77  H32 UNL     1       7.377   2.184  -0.768  1.00  0.00           H  
HETATM   78  H33 UNL     1       6.938  -0.761  -0.192  1.00  0.00           H  
HETATM   79  H34 UNL     1       8.952  -1.974   0.040  1.00  0.00           H  
HETATM   80  H35 UNL     1      11.427  -2.238  -0.009  1.00  0.00           H  
HETATM   81  H36 UNL     1      13.552  -1.231  -0.327  1.00  0.00           H  
HETATM   82  H37 UNL     1      12.067   4.162  -1.537  1.00  0.00           H  
HETATM   83  H38 UNL     1      10.734   3.628  -0.384  1.00  0.00           H  
HETATM   84  H39 UNL     1      10.640   3.152  -2.120  1.00  0.00           H  
HETATM   85  H40 UNL     1       9.343   2.132  -0.899  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.061  -0.326  -2.307  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.785  -1.784  -1.188  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.901   0.342  -2.088  1.00  0.00           H  
HETATM   89  H44 UNL     1       0.598  -1.354  -1.588  1.00  0.00           H  
HETATM   90  H45 UNL     1       0.071   2.093  -0.759  1.00  0.00           H  
HETATM   91  H46 UNL     1       0.337   1.962   1.069  1.00  0.00           H  
HETATM   92  H47 UNL     1      -1.245  -0.648  -1.789  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.673   1.049  -1.632  1.00  0.00           H  
HETATM   94  H49 UNL     1      -3.648   0.734  -0.610  1.00  0.00           H  
HETATM   95  H50 UNL     1      -3.559  -0.646  -1.739  1.00  0.00           H  
HETATM   96  H51 UNL     1      -2.822  -2.885  -0.858  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.337  -2.054  -0.378  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.306  -3.088   0.825  1.00  0.00           H  
HETATM   99  H54 UNL     1      -8.885   2.339  -2.400  1.00  0.00           H  
HETATM  100  H55 UNL     1      -8.273   0.423  -3.951  1.00  0.00           H  
HETATM  101  H56 UNL     1      -7.502   2.040  -4.239  1.00  0.00           H  
HETATM  102  H57 UNL     1      -6.516   0.695  -3.485  1.00  0.00           H  
HETATM  103  H58 UNL     1      -6.769   2.235  -0.513  1.00  0.00           H  
HETATM  104  H59 UNL     1      -5.895   2.211  -2.100  1.00  0.00           H  
HETATM  105  H60 UNL     1      -7.071   3.493  -1.814  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   43
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6    7   52
CONECT    6   53   54   55
CONECT    7    8   41   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   12   41
CONECT   11   61   62   63
CONECT   12   13   38   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   36   69
CONECT   16   17   18   19
CONECT   17   70   71   72
CONECT   18   73   74   75
CONECT   19   20   34   76
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   77
CONECT   24   25   78
CONECT   25   26   26   33
CONECT   26   27   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   82   83   84
CONECT   33   85
CONECT   34   35   86   87
CONECT   35   36   88   89
CONECT   36   37   38
CONECT   37   38   90   91
CONECT   38   39
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42
CONECT   42   96   97   98
CONECT   43   44   45   99
CONECT   44  100  101  102
CONECT   45  103  104  105
END

HMDB0304586
     RDKit          3D
hedyotisol A
105110  0  0  0  0  0  0  0  0999 V2000
   -9.7467    0.4535   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    0.4628   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631   -0.7316   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.4146   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.7279   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012   -2.6272    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -1.6720    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -1.1523    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.0494    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.3734    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.0828    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.4351    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.3156    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.0936    2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -0.5320    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.3517    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.6364    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.6920    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1264   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.1342   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    1.3066   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.3504   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    1.2778   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.1570   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    0.0963   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809   -1.1238   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -1.2880   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345   -0.1773   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126   -0.3401   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1586    1.0415   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9823    2.1194   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490    3.3716   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    1.1623   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.7011   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.4332   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.0732   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4327    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.2347    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0678   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -0.2321   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.1763    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2984   -2.3526   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0041    1.6488   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127    1.1297   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    2.3997   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -0.4109   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4036    1.2986   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2937   -1.5251   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.1834   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.1620   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    0.1018    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -2.1817   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -3.3406    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -3.2254   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -2.0401    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -2.8042    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -1.8774    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -0.1425    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -2.0556    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -0.3984    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.4897    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    1.6793    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.2815    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.4806    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.3717    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.1583    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.0678    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6399    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.6429    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.4779    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.7410    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.6685    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.6488    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.4318    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.7196    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.1528   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    2.1841   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.7611   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -1.9743    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272   -2.2385   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519   -1.2306   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    4.1617   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    3.6284   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402    3.1519   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    2.1324   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.3255   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.7836   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    0.3420   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.3541   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    2.0931   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.9617    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.6476   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    1.0490   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.7344   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.6457   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -2.8851   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -2.0536   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -3.0877    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8848    2.3386   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2732    0.4233   -3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.0398   -4.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    0.6949   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689    2.2352   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    2.2108   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    3.4928   -1.8138 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 12  1  0
 36 15  1  0
 33 25  1  0
 38 36  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(16R)-7,7,12,16-Tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
(16R)-7,7,12,16-Tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₁H₆₀O₄

Average Molecular Weight

616.927

Monoisotopic Molecular Weight

616.449160412

IUPAC Name

(16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CC[C@]5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1

InChI Identifier

InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28?,30?,33?,34?,35?,38-,39?,40?,41?/m1/s1

InChI Key

JBSUVXVGZSMGDJ-IPNOZDCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.04	ALOGPS
logP	10.47	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.52 m³·mol⁻¹	ChemAxon
Polarizability	75.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	261.004	32859911
AllCCS	[M+Na]+	262.936	32859911
AllCCS	[M+NH4]+	262.708	32859911
AllCCS	[M-H]-	235.99	32859911
AllCCS	[M+Na-2H]-	240.125	32859911
AllCCS	[M+HCOO]-	244.788	32859911
DeepCCS	[M-2H]-	288.548	30932474
DeepCCS	[M+Na]+	262.778	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 10V, Positive-QTOF	splash10-001j-9133101000-c61f55a2517dd12dd640	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 20V, Positive-QTOF	splash10-0536-9200200000-b00103afca14affc80bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 40V, Positive-QTOF	splash10-00lu-9310000000-09d80fd189828c3d7dd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 10V, Negative-QTOF	splash10-014i-0000009000-b0a9489b35419d81fa63	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 20V, Negative-QTOF	splash10-02ms-0900488000-be35cb61957a5118db7c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hedyotisol A 40V, Negative-QTOF	splash10-03kc-0400094000-a420c97d70ebf50b1968	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093526

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for hedyotisol A (HMDB0304586)

MOL for HMDB0304586 (hedyotisol A)

3D MOL for HMDB0304586 (hedyotisol A)

3D SDF for HMDB0304586 (hedyotisol A)

3D-SDF for HMDB0304586 (hedyotisol A)

PDB for HMDB0304586 (hedyotisol A)

3D PDB for HMDB0304586 (hedyotisol A)

SMILES for HMDB0304586 (hedyotisol A)

INCHI for HMDB0304586 (hedyotisol A)

Structure for HMDB0304586 (hedyotisol A)

3D Structure for HMDB0304586 (hedyotisol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra