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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:31:52 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034639

Secondary Accession Numbers

HMDB34639

Metabolite Identification

Common Name

Esculentic acid (Phytolacca)

Description

Esculentic acid (Phytolacca) belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Esculentic acid (Phytolacca).

Structure

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


  Mrv0541 05061307582D          

 36 40  0  0  0  0            999 V2000
    1.9136   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  4  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  5  1  0  0  0  0
 20  7  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24  2  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END

HMDB0034639
     RDKit          3D
Esculentic acid (Phytolacca)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.5992    2.3986   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    1.0215   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.7070   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.2969   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    1.5522   -3.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.0541   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.1063    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.4959    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -1.9608    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.8176    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.4268    2.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.1479    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.3031    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.0453    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.4336    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -0.4432   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.9697   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.2199   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.0237   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.0676   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.2281   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.7726   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.1765   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -0.4514   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.8008   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    0.3607    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    0.0038    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    1.8295   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.9649   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.2247    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.7903    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.4678    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.8681    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.2942    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.2733   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.0560   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3134   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    2.9169   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    3.0426   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.5504   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -0.9880   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    0.4137    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    1.1256    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.4723    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.2053    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1341    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    1.2443    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.3293    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5638    1.8201    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.9509    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.7962   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -1.2677   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -2.2693   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.6021   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -2.0121   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    2.0800   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.2424   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    1.5108   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.6509   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -1.8470   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.8873   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -0.7127   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.1603   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -2.3650   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.0688    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.6721    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    0.2226    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.4157    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    2.2526   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    1.8373   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.2065    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.5372    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -1.8259    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.0449    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.5731    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.5363    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.0626    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.4680    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.0499   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.1809   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.9012   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
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 14 16  1  0
 16 17  2  0
 17 18  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
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 35  8  1  0
 33 14  1  0
 33 19  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
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 17 53  1  0
 18 54  1  0
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 19 56  1  0
 21 57  1  0
 21 58  1  0
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 30 72  1  0
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 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv0541 05061307582D          

 36 40  0  0  0  0            999 V2000
    1.9136   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9578    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7828    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5953    2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  4  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  5  1  0  0  0  0
 20  7  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24  2  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034639

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)

> <INCHI_KEY>
CLXOLTFMHAXJST-UHFFFAOYSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.6826

> <EXACT_MASS>
502.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.840948333000554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.505754875666667

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.786549792663467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.116170078849308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
137.11639999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034639
     RDKit          3D
Esculentic acid (Phytolacca)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.5992    2.3986   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    1.0215   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.7070   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.2969   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    1.5522   -3.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.0541   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.1063    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.4959    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -1.9608    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.8176    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.4268    2.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.1479    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.3031    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.0453    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.4336    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -0.4432   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.9697   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.2199   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.0237   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.0676   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.2281   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.7726   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.1765   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -0.4514   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.8008   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    0.3607    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    0.0038    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    1.8295   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.9649   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.2247    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.7903    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.4678    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.8681    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.2942    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.2733   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.0560   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3134   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    2.9169   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    3.0426   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.5504   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -0.9880   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    0.4137    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    1.1256    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.4723    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.2053    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1341    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    1.2443    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.3293    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -1.3292    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.8201    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.9509    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.7962   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -1.2677   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -2.2693   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.6021   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -2.0121   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    2.0800   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.2424   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    1.5108   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.6509   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -1.8470   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.8873   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -0.7127   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.1603   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -2.3650   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.0688    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.6721    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    0.2226    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.4157    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    2.2526   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    1.8373   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.2065    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.5372    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -1.8259    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.0449    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.5731    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.5363    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.0626    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.4680    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.0499   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.1809   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.9012   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 36  2  1  0
 35  8  1  0
 33 14  1  0
 33 19  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.572  -2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.005  -0.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.817   3.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.925  -0.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.465  -0.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.775   3.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.085  -0.563   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.545  -0.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.235   3.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.535   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.155   3.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.305   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.615   3.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.845  -0.563   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.532   2.631   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.155   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.615   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.545   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.235   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.855   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.858  -1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.075   3.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.305  -0.563   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.775   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.085   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.925   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.465   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.845   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.799   4.147   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.395   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.590  -2.607   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.678  -0.100   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.845   4.771   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.535   3.438   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.925   3.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.066   0.616   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5   16                                                       
CONECT    5    4   19                                                       
CONECT    6    9   18                                                       
CONECT    7    8   20                                                       
CONECT    8    7   24                                                       
CONECT    9    6   27                                                       
CONECT   10   12   23                                                       
CONECT   11   13   26                                                       
CONECT   12   10   28                                                       
CONECT   13   11   28                                                       
CONECT   14   17   23                                                       
CONECT   15   25   29                                                       
CONECT   16    4   17   26                                                  
CONECT   17   14   16   28                                                  
CONECT   18    6   24   25                                                  
CONECT   19    5   24   27                                                  
CONECT   20    7   25   30                                                  
CONECT   21   23   31   32                                                  
CONECT   22   28   33   34                                                  
CONECT   23    1   10   14   21                                             
CONECT   24    2    8   18   19                                             
CONECT   25    3   15   18   20                                             
CONECT   26   11   16   27   35                                             
CONECT   27    9   19   26   36                                             
CONECT   28   12   13   17   22                                             
CONECT   29   15                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   22                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034639
HETATM    1  C1  UNL     1      -5.599   2.399  -0.773  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.977   1.021  -1.013  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.212   0.707  -2.443  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.866  -0.297  -2.791  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.689   1.552  -3.402  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.671   0.054  -0.097  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.991   0.106   1.246  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.590  -0.496   1.145  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.806  -1.961   1.385  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.562  -2.818   0.498  1.00  0.00           O  
HETATM   11  O4  UNL     1      -4.285  -2.427   2.594  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.701   0.148   2.158  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.290  -0.303   2.110  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.618  -0.045   0.761  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.420   1.434   0.654  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.564  -0.443  -0.305  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.077  -0.970  -1.407  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.335  -1.220  -1.721  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.283  -1.024  -0.605  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.425  -0.068  -0.908  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.983   1.228  -1.543  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.213  -0.773  -2.028  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.570  -0.177  -2.224  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.351  -0.451  -0.960  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.181  -1.801  -0.662  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.708   0.361   0.111  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.473   0.004   1.398  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.072   1.829  -0.136  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.450   1.965  -0.092  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.254   0.225   0.282  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.973  -0.790   1.378  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.550  -0.468   1.830  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.618  -0.868   0.734  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.151  -2.294   1.122  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.032  -0.273  -0.221  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.477   1.056  -0.814  1.00  0.00           C  
HETATM   37  H1  UNL     1      -6.545   2.313  -0.207  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.828   2.917  -1.710  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.889   3.043  -0.215  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.676   2.550  -3.357  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.660  -0.988  -0.473  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.719   0.414   0.046  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.914   1.126   1.624  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.627  -0.472   1.957  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.931  -3.205   2.601  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.102  -0.134   3.159  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.863   1.244   2.076  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.710   0.329   2.841  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.235  -1.329   2.451  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.564   1.820   0.899  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.120   1.951   1.347  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.762   1.796  -0.361  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.790  -1.268  -2.209  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.372  -2.269  -2.155  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.569  -0.602  -2.640  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.851  -2.012  -0.513  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.194   2.080  -0.829  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.961   1.242  -1.910  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.613   1.511  -2.438  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.680  -0.651  -2.999  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.315  -1.847  -1.831  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.549   0.887  -2.512  1.00  0.00           H  
HETATM   63  H27 UNL     1       5.016  -0.713  -3.091  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.408  -0.160  -1.039  1.00  0.00           H  
HETATM   65  H29 UNL     1       5.795  -2.365  -1.165  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.443  -1.069   1.609  1.00  0.00           H  
HETATM   67  H31 UNL     1       5.235   0.672   2.222  1.00  0.00           H  
HETATM   68  H32 UNL     1       6.550   0.223   1.131  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.660   2.416   0.734  1.00  0.00           H  
HETATM   70  H34 UNL     1       4.602   2.253  -1.019  1.00  0.00           H  
HETATM   71  H35 UNL     1       6.804   1.837  -1.004  1.00  0.00           H  
HETATM   72  H36 UNL     1       2.878   1.206   0.706  1.00  0.00           H  
HETATM   73  H37 UNL     1       3.600  -0.537   2.285  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.107  -1.826   1.072  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.356  -1.045   2.785  1.00  0.00           H  
HETATM   76  H40 UNL     1       1.555   0.573   2.127  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.358  -2.536   2.164  1.00  0.00           H  
HETATM   78  H42 UNL     1       0.748  -3.063   0.541  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.885  -2.468   0.804  1.00  0.00           H  
HETATM   80  H44 UNL     1      -3.523  -1.050  -0.881  1.00  0.00           H  
HETATM   81  H45 UNL     1      -2.916   1.181  -1.759  1.00  0.00           H  
HETATM   82  H46 UNL     1      -3.250   1.901  -0.164  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    6   36
CONECT    3    4    4    5
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   12   35
CONECT    9   10   10   11
CONECT   11   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   16   33
CONECT   15   50   51   52
CONECT   16   17   17   35
CONECT   17   18   53
CONECT   18   19   54   55
CONECT   19   20   33   56
CONECT   20   21   22   30
CONECT   21   57   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   28   30
CONECT   27   66   67   68
CONECT   28   29   69   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34
CONECT   34   77   78   79
CONECT   35   36   80
CONECT   36   81   82
END

HMDB0034639
     RDKit          3D
Esculentic acid (Phytolacca)
 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.5992    2.3986   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772    1.0215   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.7070   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.2969   -2.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    1.5522   -3.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.0541   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    0.1063    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.4959    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -1.9608    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.8176    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.4268    2.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.1479    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -0.3031    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.0453    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.4336    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -0.4432   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.9697   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.2199   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.0237   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.0676   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.2281   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.7726   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.1765   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -0.4514   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.8008   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    0.3607    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    0.0038    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    1.8295   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.9649   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    0.2247    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.7903    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.4678    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.8681    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.2942    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.2733   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.0560   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3134   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281    2.9169   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    3.0426   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.5504   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -0.9880   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    0.4137    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    1.1256    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.4723    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.2053    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1341    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    1.2443    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.3293    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -1.3292    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.8201    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.9509    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.7962   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -1.2677   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -2.2693   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.6021   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -2.0121   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    2.0800   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.2424   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    1.5108   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.6509   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -1.8470   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.8873   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -0.7127   -3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -0.1603   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -2.3650   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.0688    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.6721    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    0.2226    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.4157    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    2.2526   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    1.8373   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.2065    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.5372    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -1.8259    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.0449    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.5731    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.5363    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.0626    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.4680    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.0499   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.1809   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.9012   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 36  2  1  0
 35  8  1  0
 33 14  1  0
 33 19  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Esculentate (phytolacca)	Generator
10-Hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₆

Average Molecular Weight

502.6826

Monoisotopic Molecular Weight

502.329439204

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

CAS Registry Number

56283-68-2

SMILES

CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)

InChI Key

CLXOLTFMHAXJST-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034639)

Source

Endogenous

Endogenous (HMDB: HMDB0034639)

Plant

Plant (HMDB: HMDB0034639)

Animal

Animal (HMDB: HMDB0034639)

Exogenous

Food

Food (HMDB: HMDB0034639)

Fruit

Fruits (FooDB: FOOD00871)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034639)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034639)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034639)

Lipid metabolism pathway (HMDB: HMDB0034639)

Cellular process

Cell signaling (HMDB: HMDB0034639)

Biochemical process

Lipid transport (HMDB: HMDB0034639)

Role

Biological role

Energy source (HMDB: HMDB0034639)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034639)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	360 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.12 m³·mol⁻¹	ChemAxon
Polarizability	56.84 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
DarkChem	[M+H]+	214.94	31661259
DarkChem	[M-H]-	205.6	31661259
DeepCCS	[M-2H]-	240.749	30932474
DeepCCS	[M+Na]+	216.315	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	217.2	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.92 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1033 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2836.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	541.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	624.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	757.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1230.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	563.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1661.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Esculentic acid (Phytolacca)	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O	3326.8	Standard polar	33892256
Esculentic acid (Phytolacca)	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O	3720.9	Standard non polar	33892256
Esculentic acid (Phytolacca)	CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O	4323.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Esculentic acid (Phytolacca),1TMS,isomer #1	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4299.1	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TMS,isomer #2	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4310.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4200.5	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4235.0	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4170.2	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #2	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4135.9	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4280.4	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4194.9	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #5	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4156.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TMS,isomer #6	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4106.0	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4006.4	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4115.4	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4086.7	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4022.2	Semi standard non polar	33892256
Esculentic acid (Phytolacca),4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3947.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TBDMS,isomer #1	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4520.7	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TBDMS,isomer #2	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4516.1	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TBDMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4443.5	Semi standard non polar	33892256
Esculentic acid (Phytolacca),1TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4470.4	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4597.6	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #2	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4571.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4707.3	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4618.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #5	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4588.1	Semi standard non polar	33892256
Esculentic acid (Phytolacca),2TBDMS,isomer #6	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4545.2	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4624.8	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4745.1	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TBDMS,isomer #3	CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4707.9	Semi standard non polar	33892256
Esculentic acid (Phytolacca),3TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4647.3	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 - Esculentic acid (Phytolacca) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0001900000-01d8d01377d82c1ca318	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esculentic acid (Phytolacca) GC-MS (2 TMS) - 70eV, Positive	splash10-0089-1101419000-355364e538177b65036e	2017-10-06	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 - Esculentic acid (Phytolacca) 10V, Positive-QTOF	splash10-000i-0000910000-454e89877cdd6d4ef1b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 20V, Positive-QTOF	splash10-00kr-0000900000-17742cb323ac49f6a595	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 40V, Positive-QTOF	splash10-01pa-1023900000-b9b9b09773addb6405ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 10V, Negative-QTOF	splash10-0zfr-0000950000-4cd5b635b778521a67e2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 20V, Negative-QTOF	splash10-0kbr-0000900000-425c96fdde9aef32d331	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 40V, Negative-QTOF	splash10-004i-0000900000-e7bcd6b06f1d1df3f730	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 10V, Positive-QTOF	splash10-0udi-0000890000-b6a74f41ffb20a990a8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 20V, Positive-QTOF	splash10-000i-0101910000-2c257e3bf5739061f8f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 40V, Positive-QTOF	splash10-00kb-2629700000-87a35cf9e76cf0ce03cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 10V, Negative-QTOF	splash10-0udi-0000190000-5abc051388395016ce1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 20V, Negative-QTOF	splash10-0udi-0000950000-455b931984c283ca31fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esculentic acid (Phytolacca) 40V, Negative-QTOF	splash10-0udi-0000900000-fc7f26996b47b370ccde	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013162

KNApSAcK ID

Not Available

Chemspider ID

35013754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73810253

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 Esculentic acid (Phytolacca) (HMDB0034639)

MOL for HMDB0034639 (Esculentic acid (Phytolacca))

3D MOL for HMDB0034639 (Esculentic acid (Phytolacca))

3D SDF for HMDB0034639 (Esculentic acid (Phytolacca))

3D-SDF for HMDB0034639 (Esculentic acid (Phytolacca))

PDB for HMDB0034639 (Esculentic acid (Phytolacca))

3D PDB for HMDB0034639 (Esculentic acid (Phytolacca))

SMILES for HMDB0034639 (Esculentic acid (Phytolacca))

INCHI for HMDB0034639 (Esculentic acid (Phytolacca))

Structure for HMDB0034639 (Esculentic acid (Phytolacca))

3D Structure for HMDB0034639 (Esculentic acid (Phytolacca))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra