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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:16:46 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041586

Secondary Accession Numbers

HMDB41586

Metabolite Identification

Common Name

Macrocarpal H

Description

Macrocarpal H belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a significant number of articles have been published on Macrocarpal H.

Structure

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

  Mrv0541 02241214532D          

 34 36  0  0  0  0            999 V2000
   -0.7102   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  2  0  0  0  0
M  END

HMDB0041586
     RDKit          3D
Macrocarpal H
 74 76  0  0  0  0  0  0  0  0999 V2000
    1.9175   -1.7651   -2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -1.1748   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.5766   -2.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.5460   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.2754   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.5004    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.8039    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    3.0603    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    3.1161    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    3.9050   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.5231    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.6680    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.7693    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.6305    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -3.8312    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -4.1969    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -2.4642    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -3.4381    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3485   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -1.2029   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.2900   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.3875   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.6595   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.2608   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.4057    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.1224   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.0427   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.3432   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.4402    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.5181   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.0452    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -1.7301    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.4224   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -1.1602   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.2380   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.7907   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.3934   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.1849   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.5423   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.5549   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.9604   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.2566    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.6437    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    2.0744   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.7971    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.7206    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.6371    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    4.2092    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.9494    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    3.5429   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    4.0130   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.4905    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -4.5338    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -3.5359    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -2.0148   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.0478   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.4285    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.3653    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.3848    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.6901   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.1749   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.6501    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.6022   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.5422   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.5375    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    0.1632    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.5094   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -0.1717    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.7075    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.0453    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.9794   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.3471   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.8277    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -1.8999   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  1  0
 33 34  1  0
 34  2  1  0
 22 11  1  0
 34 24  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

  Mrv0541 02241214532D          

 34 36  0  0  0  0            999 V2000
   -0.7102   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0034    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4265   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5716    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3

> <INCHI_KEY>
OOAOETHJYYAVCC-UHFFFAOYSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.6136

> <EXACT_MASS>
472.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.58555392322317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
7.974603899000001

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.767475735342137

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.688001379763329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9103680718894077

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
135.01599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041586
     RDKit          3D
Macrocarpal H
 74 76  0  0  0  0  0  0  0  0999 V2000
    1.9175   -1.7651   -2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -1.1748   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.5766   -2.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.5460   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.2754   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.5004    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.8039    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    3.0603    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    3.1161    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    3.9050   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.5231    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.6680    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.7693    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.6305    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -3.8312    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -4.1969    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -2.4642    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -3.4381    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3485   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -1.2029   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.2900   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.3875   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.6595   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.2608   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.4057    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.1224   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.0427   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.3432   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.4402    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.5181   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.0452    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -1.7301    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.4224   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -1.1602   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.2380   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.7907   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.3934   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.1849   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.5423   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.5549   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.9604   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.2566    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.6437    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    2.0744   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.7971    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.7206    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.6371    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    4.2092    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.9494    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    3.5429   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    4.0130   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.4905    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -4.5338    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -3.5359    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -2.0148   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.0478   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.4285    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.3653    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.3848    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.6901   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.1749   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.6501    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.6022   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.5422   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.5375    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    0.1632    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.5094   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -0.1717    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.7075    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.0453    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.9794   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.3471   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.8277    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -1.8999   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  1  0
 33 34  1  0
 34  2  1  0
 22 11  1  0
 34 24  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.326  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.326  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.006  -4.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.336  -3.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.336  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.006  -1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.668  -4.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.998  -3.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.998  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.668  -1.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.006  -5.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.332  -4.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.667  -3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.332  -5.774   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.667  -5.004   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.006   0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.328   1.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.341   1.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.341   2.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.676   3.464   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.006   3.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.328   2.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.663   3.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.997   2.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.997   1.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.663   0.384   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.663  -1.156   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.332   0.384   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.667   1.154   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.332   3.464   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.663   5.004   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.997   5.774   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.328   4.234   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   12                                             
CONECT    6    1    5   17                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    3                                                            
CONECT   12    5                                                            
CONECT   13    8   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    6   18   19                                                  
CONECT   18   17   23   27                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   34                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   29                                                  
CONECT   27   18   26   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31   25                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0041586
HETATM    1  C1  UNL     1       1.918  -1.765  -2.867  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.064  -1.175  -2.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.130  -0.577  -2.720  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.791   0.546  -1.952  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.654   0.275  -0.513  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.714   0.500   0.467  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.355   1.804   0.652  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.716   3.060   1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.015   3.116   2.375  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.100   3.905  -0.030  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.817  -0.523   0.332  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.704  -1.668   1.141  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.558  -1.769   1.850  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.680  -2.631   1.214  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.531  -3.831   2.011  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.589  -4.197   2.717  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.847  -2.464   0.446  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.815  -3.438   0.531  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.984  -1.349  -0.356  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.195  -1.203  -1.127  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.519  -0.290  -1.884  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.962  -0.387  -0.402  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.180   0.660  -1.204  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.799   0.261  -0.152  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.175   0.406   1.246  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.696   1.122  -1.011  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.138   1.043  -0.488  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.673  -0.343  -0.474  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.888  -0.440   0.412  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.948   0.518  -0.176  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.678  -0.045   1.842  1.00  0.00           C  
HETATM   32  O6  UNL     1       5.367  -1.730   0.380  1.00  0.00           O  
HETATM   33  C27 UNL     1       2.703  -1.422  -0.176  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.316  -1.160  -0.597  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.811  -2.238  -2.567  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.714  -1.791  -3.945  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.868  -1.393  -2.856  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.194  -0.185  -3.711  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.383   1.542  -2.265  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.824   0.555  -2.350  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.805  -0.960  -0.582  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.274   0.257   1.490  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.195   1.644   1.412  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.854   2.074  -0.345  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.633   3.797   1.312  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.007   2.721   2.367  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.678   2.637   3.131  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.886   4.209   2.620  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.990   4.949   0.402  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.164   3.543  -0.423  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.897   4.013  -0.824  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.305  -2.491   2.457  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.415  -4.534   1.980  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.674  -3.536   0.104  1.00  0.00           H  
HETATM   55  H21 UNL     1      -6.962  -2.015  -1.053  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.811   1.048  -1.797  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.392   0.428   2.029  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.863  -0.365   1.587  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.720   1.385   1.408  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.810   0.690  -2.054  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.453   2.175  -1.046  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.328   1.650   0.397  1.00  0.00           H  
HETATM   63  H29 UNL     1       3.711   1.602  -1.307  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.107  -0.542  -1.528  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.789   1.538   0.271  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.924   0.163   0.195  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.837   0.509  -1.278  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.685  -0.172   2.348  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.012  -0.707   2.396  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.475   1.045   1.956  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.839  -1.979  -0.451  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.053  -2.347  -0.742  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.752  -1.828   0.883  1.00  0.00           H  
HETATM   74  H40 UNL     1       0.634  -1.900  -0.118  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   34
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   24   41
CONECT    6    7   11   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   49   50   51
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   52
CONECT   14   15   17   17
CONECT   15   16   16   53
CONECT   17   18   19
CONECT   18   54
CONECT   19   20   22   22
CONECT   20   21   21   55
CONECT   22   23
CONECT   23   56
CONECT   24   25   26   34
CONECT   25   57   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   33   64
CONECT   29   30   31   32
CONECT   30   65   66   67
CONECT   31   68   69   70
CONECT   32   71
CONECT   33   34   72   73
CONECT   34   74
END

HMDB0041586
     RDKit          3D
Macrocarpal H
 74 76  0  0  0  0  0  0  0  0999 V2000
    1.9175   -1.7651   -2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -1.1748   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.5766   -2.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.5460   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.2754   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.5004    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.8039    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    3.0603    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    3.1161    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    3.9050   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.5231    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.6680    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.7693    1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -2.6305    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -3.8312    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -4.1969    2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -2.4642    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -3.4381    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -1.3485   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -1.2029   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -0.2900   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.3875   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.6595   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.2608   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.4057    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.1224   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.0427   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.3432   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.4402    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.5181   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.0452    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -1.7301    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.4224   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -1.1602   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.2380   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.7907   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.3934   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.1849   -3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.5423   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.5549   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.9604   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.2566    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.6437    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    2.0744   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.7971    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.7206    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.6371    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    4.2092    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.9494    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    3.5429   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    4.0130   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.4905    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -4.5338    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738   -3.5359    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621   -2.0148   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    1.0478   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.4285    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.3653    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.3848    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.6901   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.1749   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.6501    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.6022   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.5422   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.5375    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    0.1632    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    0.5094   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -0.1717    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.7075    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.0453    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.9794   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.3471   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.8277    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -1.8999   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  1  0
 33 34  1  0
 34  2  1  0
 22 11  1  0
 34 24  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₆

Average Molecular Weight

472.6136

Monoisotopic Molecular Weight

472.282489012

IUPAC Name

2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

Traditional Name

2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

CAS Registry Number

179388-53-5

SMILES

CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O

InChI Identifier

InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3

InChI Key

OOAOETHJYYAVCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Acylphloroglucinol derivative
Benzenetriol
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Aryl-aldehyde
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Tertiary alcohol
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aldehyde
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	4.4e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	5.17	ALOGPS
logP	7.97	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.02 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.193	31661259
DarkChem	[M-H]-	202.787	31661259
DeepCCS	[M-2H]-	241.943	30932474
DeepCCS	[M+Na]+	218.439	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Macrocarpal H	CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O	3881.5	Standard polar	33892256
Macrocarpal H	CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O	3250.7	Standard non polar	33892256
Macrocarpal H	CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O	3741.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Macrocarpal H,1TMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3585.0	Semi standard non polar	33892256
Macrocarpal H,1TMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O)CC12	3655.1	Semi standard non polar	33892256
Macrocarpal H,1TMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C2(C)CCC(C(C)(C)O)CC12	3659.2	Semi standard non polar	33892256
Macrocarpal H,2TMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3591.0	Semi standard non polar	33892256
Macrocarpal H,2TMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3591.4	Semi standard non polar	33892256
Macrocarpal H,2TMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O)CC12	3664.6	Semi standard non polar	33892256
Macrocarpal H,2TMS,isomer #4	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O)CC12	3671.1	Semi standard non polar	33892256
Macrocarpal H,3TMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3601.4	Semi standard non polar	33892256
Macrocarpal H,3TMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3594.1	Semi standard non polar	33892256
Macrocarpal H,3TMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O)CC12	3684.3	Semi standard non polar	33892256
Macrocarpal H,4TMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C)CC12	3656.3	Semi standard non polar	33892256
Macrocarpal H,1TBDMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C2(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	3810.8	Semi standard non polar	33892256
Macrocarpal H,1TBDMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O)CC12	3874.0	Semi standard non polar	33892256
Macrocarpal H,1TBDMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C2(C)CCC(C(C)(C)O)CC12	3881.9	Semi standard non polar	33892256
Macrocarpal H,2TBDMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	4065.3	Semi standard non polar	33892256
Macrocarpal H,2TBDMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C2(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	4075.1	Semi standard non polar	33892256
Macrocarpal H,2TBDMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O)CC12	4095.0	Semi standard non polar	33892256
Macrocarpal H,2TBDMS,isomer #4	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O)CC12	4107.7	Semi standard non polar	33892256
Macrocarpal H,3TBDMS,isomer #1	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	4268.6	Semi standard non polar	33892256
Macrocarpal H,3TBDMS,isomer #2	C=C1CCC(C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12	4276.4	Semi standard non polar	33892256
Macrocarpal H,3TBDMS,isomer #3	C=C1CCC(C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)(C)O)CC12	4315.4	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 - Macrocarpal H GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9068800000-545f57479e0d0f86f085	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-3112029000-52abb699e7629e94468b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal H GC-MS ("Macrocarpal H,3TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 10V, Positive-QTOF	splash10-0ab9-0000900000-fee0659dd98a4b74b1e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 20V, Positive-QTOF	splash10-0a4r-2034900000-97397ce61d380a027027	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 40V, Positive-QTOF	splash10-052r-3049300000-a942a3af8b1f7d065d80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 10V, Negative-QTOF	splash10-00di-0000900000-7533943683936d1345a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 20V, Negative-QTOF	splash10-0fkc-0200900000-d6137742929989252d88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 40V, Negative-QTOF	splash10-06u6-5968600000-144f9c9278f2f5b24be4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 10V, Positive-QTOF	splash10-05fs-0134900000-779fc142ac32dde004ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 20V, Positive-QTOF	splash10-024r-1698400000-503d7fb953b823d24f75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 40V, Positive-QTOF	splash10-001m-3901100000-2414b8fe3edfe070bad9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 10V, Negative-QTOF	splash10-00di-0000900000-da0dc5ad15d6910a891f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 20V, Negative-QTOF	splash10-0kmi-4710900000-3cb24e93aa41b57e1d7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal H 40V, Negative-QTOF	splash10-0fef-6934300000-8197c21b866acf57e60a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021578

KNApSAcK ID

Not Available

Chemspider ID

35015209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85744286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893581

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 Macrocarpal H (HMDB0041586)

MOL for HMDB0041586 (Macrocarpal H)

3D MOL for HMDB0041586 (Macrocarpal H)

3D SDF for HMDB0041586 (Macrocarpal H)

3D-SDF for HMDB0041586 (Macrocarpal H)

PDB for HMDB0041586 (Macrocarpal H)

3D PDB for HMDB0041586 (Macrocarpal H)

SMILES for HMDB0041586 (Macrocarpal H)

INCHI for HMDB0041586 (Macrocarpal H)

Structure for HMDB0041586 (Macrocarpal H)

3D Structure for HMDB0041586 (Macrocarpal H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra