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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:02:26 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038704

Secondary Accession Numbers

HMDB38704

Metabolite Identification

Common Name

Macrocarpal B

Description

Macrocarpal B belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Based on a literature review a small amount of articles have been published on Macrocarpal B.

Structure

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


  Mrv0541 02241218292D          

 34 37  0  0  0  0            999 V2000
   -0.1245   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0038704
     RDKit          3D
Macrocarpal B
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.1447    1.7593   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    2.7101   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    4.1284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    2.4355    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1312   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.0630    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.9736   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5443   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -2.1666   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -3.1060   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -2.8104   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.5964    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.8428    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4710   -2.2636    2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.5424    3.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5488    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.2814    2.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.1859    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.4920    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    2.3234   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.6480   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.3796   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.0446   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.9009    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9031   -0.5791    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5963   -2.9433   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2048    0.8691   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8105    2.6637   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    4.3270    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4236    4.2428   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9370    2.3942    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    1.3723   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.9653   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -4.0508   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -4.2277    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -3.2075    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.2758    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8486    1.9886   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1468   -3.9612   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -3.2227   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4340   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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  9 12  2  0
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  5 19  1  0
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 17  6  1  0
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 29 23  1  0
  1 35  1  0
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  2 38  1  0
  3 39  1  0
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 31 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END


  Mrv0541 02241218292D          

 34 37  0  0  0  0            999 V2000
   -0.1245   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2075   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038704

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3

> <INCHI_KEY>
IBLPTYJTKWQCDX-UHFFFAOYSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.6136

> <EXACT_MASS>
472.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68009024302438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
7.634406423666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.756828707589799

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.677256865580053

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5137813161268133

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
133.18099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-octahydrocyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038704
     RDKit          3D
Macrocarpal B
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.1447    1.7593   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    2.7101   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    4.1284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    2.4355    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1312   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.0630    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.9736   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5443   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -2.1666   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -3.1060   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -2.8104   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.5964    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.8428    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.7684    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.2636    2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.5424    3.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5488    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.2814    2.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.1859    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.4920    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    2.3234   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.6480   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.3796   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.0446   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.9009    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.1121    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.5791    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -0.2799   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.7534   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.0499   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.9881   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -2.2646    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -3.3414    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.9433   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    2.3132   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    0.8691   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.5710    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.6637   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    4.3270    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    4.8107   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    4.2428   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    3.2230    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    2.3942    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    1.3723   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.9653   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -4.0508   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -4.2277    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -3.2075    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.2758    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    2.3361    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.7075    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.9547    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    2.9220   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    3.0666   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3918   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.3538   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.2616   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.6587   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.9595    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.1685    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.3459    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.3099    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -1.1240   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.1813   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    1.9886   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    1.0271   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374    0.2412   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.9798    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.7758    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -3.7216    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -4.0841    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -3.9612   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -3.2227   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4340   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 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
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 17  6  1  0
 24 19  1  0
 32 25  1  0
 29 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
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      -0.232  -0.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.321   0.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.254   1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.654   1.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.654  -0.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.254  -1.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.633  -2.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.565  -3.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.966  -3.810   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.055  -2.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.055  -1.322   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.611  -1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.232   2.877   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.079   1.322   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.478   0.699   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.944  -0.854   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.166  -2.100   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.567   3.189   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.567   1.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.122   1.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.211   2.411   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.611   2.255   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.056  -3.344   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.656  -2.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.344  -1.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.590  -0.235   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.988  -0.699   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.832   0.077   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.476  -5.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.165  -3.810   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.389  -4.121   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.855   5.366   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.389   4.278   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.633   5.055   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    2    5    7                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12   28                                             
CONECT   12   11                                                            
CONECT   13   14   33                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   15   18   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   16   24   26                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   11                                                            
CONECT   29   30                                                            
CONECT   30    7    8   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   13   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0038704
HETATM    1  C1  UNL     1       4.145   1.759  -0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.045   2.710  -0.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.513   4.128  -0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.720   2.436   0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.187   1.131  -0.210  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.926  -0.063   0.007  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.138  -0.974  -1.076  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.705  -0.544  -2.304  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.735  -2.167  -0.924  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.049  -3.106  -2.014  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.785  -2.810  -3.250  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.187  -2.596   0.325  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.796  -3.843   0.431  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.011  -1.768   1.401  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.471  -2.264   2.707  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.305  -1.542   3.746  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.404  -0.549   1.235  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.237   0.281   2.291  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.319   1.186   0.002  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.678   1.492   1.452  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.843   2.323  -0.836  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.555   1.648  -1.983  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.140   0.380  -1.347  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.108  -0.045  -0.430  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.383  -0.901   0.740  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.577  -1.112   1.424  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.903  -0.579   1.127  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.314  -0.280  -0.238  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.500   0.753  -0.953  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.283   1.050  -2.251  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.492   1.988  -0.301  1.00  0.00           O  
HETATM   32  C26 UNL     1      -1.961  -2.265   0.747  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.405  -3.341   1.724  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.596  -2.943  -0.419  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.117   2.313  -0.312  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.205   0.869  -0.684  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.283   1.571   1.033  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.810   2.664  -1.449  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.697   4.327   0.988  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.698   4.811  -0.428  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.424   4.243  -0.722  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.990   3.223   0.201  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.937   2.394   1.440  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.274   1.372  -1.331  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.745  -0.965  -3.157  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.492  -4.051  -1.892  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.125  -4.228   1.267  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.934  -3.207   2.825  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.428   0.276   3.238  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.455   2.336   1.470  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.165   0.708   1.998  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.151   1.955   2.010  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.022   2.922  -1.340  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.434   3.067  -0.301  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.804   1.392  -2.749  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.328   2.354  -2.313  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.252  -0.262  -2.279  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.415  -0.659  -1.029  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.405  -0.960   1.334  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.521  -1.169   2.572  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.093   0.346   1.749  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.664  -1.310   1.543  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.473  -1.124  -0.927  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.349   0.181  -0.157  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.849   1.989  -2.201  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.622   1.027  -3.141  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.037   0.241  -2.456  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.676   1.980   0.645  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.674  -2.776   2.363  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.211  -3.722   2.372  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.842  -4.084   1.163  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.147  -3.961  -0.609  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.652  -3.223  -0.127  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.520  -2.434  -1.365  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   19   44
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   45
CONECT    9   10   12   12
CONECT   10   11   11   46
CONECT   12   13   14
CONECT   13   47
CONECT   14   15   17   17
CONECT   15   16   16   48
CONECT   17   18
CONECT   18   49
CONECT   19   20   21   24
CONECT   20   50   51   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   29   57
CONECT   24   25   58
CONECT   25   26   32   59
CONECT   26   27   32   60
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   29   30   31
CONECT   30   65   66   67
CONECT   31   68
CONECT   32   33   34
CONECT   33   69   70   71
CONECT   34   72   73   74
END

HMDB0038704
     RDKit          3D
Macrocarpal B
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.1447    1.7593   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    2.7101   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    4.1284   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    2.4355    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1312   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.0630    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.9736   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5443   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -2.1666   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -3.1060   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -2.8104   -3.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.5964    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.8428    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.7684    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -2.2636    2.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.5424    3.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.5488    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.2814    2.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.1859    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.4920    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    2.3234   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    1.6480   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.3796   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.0446   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -0.9009    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.1121    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.5791    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -0.2799   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.7534   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.0499   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.9881   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -2.2646    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -3.3414    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.9433   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    2.3132   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    0.8691   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.5710    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.6637   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    4.3270    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    4.8107   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    4.2428   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    3.2230    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    2.3942    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    1.3723   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.9653   -3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -4.0508   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -4.2277    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -3.2075    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.2758    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    2.3361    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.7075    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.9547    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    2.9220   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    3.0666   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3918   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.3538   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.2616   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.6587   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.9595    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.1685    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.3459    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.3099    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -1.1240   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.1813   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    1.9886   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    1.0271   -3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374    0.2412   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    1.9798    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.7758    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -3.7216    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -4.0841    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -3.9612   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -3.2227   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4340   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 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
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 26 32  1  0
 32 33  1  0
 32 34  1  0
 17  6  1  0
 24 19  1  0
 32 25  1  0
 29 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
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-{5-hydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

Traditional Name

2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-octahydrocyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

CAS Registry Number

142698-60-0

SMILES

CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C

InChI Identifier

InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3

InChI Key

IBLPTYJTKWQCDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

Guaiane sesquiterpenoid
5,10-cycloaromadendrane sesquiterpenoid
Acylphloroglucinol derivative
Benzenetriol
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Phenol
Aryl-aldehyde
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038704)
Cell membrane (HMDB: HMDB0038704)

Cellular substructure

Extracellular (HMDB: HMDB0038704)
Membrane (HMDB: HMDB0038704)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038704)

Source

Endogenous

Endogenous (HMDB: HMDB0038704)

Animal

Animal (HMDB: HMDB0038704)

Exogenous

Food

Food (HMDB: HMDB0038704)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038704)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038704)

Cellular process

Cell signaling (HMDB: HMDB0038704)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038704)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038704)

Nutrient

Nutrient (HMDB: HMDB0038704)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038704)

Emulsifier (HMDB: HMDB0038704)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.7e-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	0.026 g/L	ALOGPS
logP	4.3	ALOGPS
logP	7.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-0.51	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	6	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	4	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]+	204.721	31661259
DarkChem	[M-H]-	204.167	31661259
DeepCCS	[M+H]+	217.497	30932474
DeepCCS	[M-H]-	215.102	30932474
DeepCCS	[M-2H]-	247.985	30932474
DeepCCS	[M+Na]+	223.41	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.6	32859911
AllCCS	[M+NH4]+	212.0	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Macrocarpal B	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3797.4	Standard polar	33892256
Macrocarpal B	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3195.1	Standard non polar	33892256
Macrocarpal B	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3675.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Macrocarpal B,1TMS,isomer #1	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3647.9	Semi standard non polar	33892256
Macrocarpal B,1TMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3655.8	Semi standard non polar	33892256
Macrocarpal B,1TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3525.6	Semi standard non polar	33892256
Macrocarpal B,2TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3635.2	Semi standard non polar	33892256
Macrocarpal B,2TMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3637.3	Semi standard non polar	33892256
Macrocarpal B,2TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3501.0	Semi standard non polar	33892256
Macrocarpal B,2TMS,isomer #4	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3499.5	Semi standard non polar	33892256
Macrocarpal B,3TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3651.4	Semi standard non polar	33892256
Macrocarpal B,3TMS,isomer #2	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3508.2	Semi standard non polar	33892256
Macrocarpal B,3TMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3504.1	Semi standard non polar	33892256
Macrocarpal B,4TMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C1O[Si](C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C)C1(C)C	3557.1	Semi standard non polar	33892256
Macrocarpal B,1TBDMS,isomer #1	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3889.9	Semi standard non polar	33892256
Macrocarpal B,1TBDMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	3893.9	Semi standard non polar	33892256
Macrocarpal B,1TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C(C)(C)C)C1(C)C	3765.8	Semi standard non polar	33892256
Macrocarpal B,2TBDMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	4105.7	Semi standard non polar	33892256
Macrocarpal B,2TBDMS,isomer #2	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	4123.5	Semi standard non polar	33892256
Macrocarpal B,2TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C(C)(C)C)C1(C)C	4013.5	Semi standard non polar	33892256
Macrocarpal B,2TBDMS,isomer #4	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C(C)(C)C)C1(C)C	4026.1	Semi standard non polar	33892256
Macrocarpal B,3TBDMS,isomer #1	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C	4306.5	Semi standard non polar	33892256
Macrocarpal B,3TBDMS,isomer #2	CC(C)CC(C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C(C)(C)C)C1(C)C	4209.2	Semi standard non polar	33892256
Macrocarpal B,3TBDMS,isomer #3	CC(C)CC(C1=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C1O[Si](C)(C)C(C)(C)C)C1(C)CCC2C1C1C(CCC2(C)O[Si](C)(C)C(C)(C)C)C1(C)C	4224.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kcl-6632900000-ee3fc190958f549dd830	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal B GC-MS (3 TMS) - 70eV, Positive	splash10-00y0-5510419000-67bc7cd807f9d18507a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macrocarpal B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , negative-QTOF	splash10-00di-0020900000-aed2ac2616b25203fb07	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , negative-QTOF	splash10-0udi-0010900000-f831c2f928cebba0cab6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , negative-QTOF	splash10-00di-0010900000-b14e581e4960a0df09bf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , negative-QTOF	splash10-0udi-0020900000-decc32771b7491957aec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , positive-QTOF	splash10-0002-0920000000-f1360cb96955b6fcd4b2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Macrocarpal B , positive-QTOF	splash10-0002-0910000000-f3cbe7a0d6a90e4a7dcb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 10V, Positive-QTOF	splash10-0ab9-0010900000-a8e27dd73d34dfc7b930	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 20V, Positive-QTOF	splash10-0a4i-2031900000-e53b949e49e7c3f4fb26	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 40V, Positive-QTOF	splash10-0a4r-5394800000-8c58d8f2cf8c53911ee9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 10V, Negative-QTOF	splash10-00di-0000900000-a459d024f69c71f360d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 20V, Negative-QTOF	splash10-00di-0310900000-da0a329d787cd45c13e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 40V, Negative-QTOF	splash10-06sl-6987600000-4e50f07ed2bfe27d6a6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 10V, Negative-QTOF	splash10-00di-0000900000-ec6ea616365dbce312b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 20V, Negative-QTOF	splash10-0006-0000900000-35dcd470825321d6539a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 40V, Negative-QTOF	splash10-01b9-5119700000-aeb135ef567fd3f580a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 10V, Positive-QTOF	splash10-00di-0021900000-b09b18acefdd39331e98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 20V, Positive-QTOF	splash10-0ue9-5003900000-9b7dda408ba14cdab63e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macrocarpal B 40V, Positive-QTOF	splash10-00lu-9400100000-29bf1dbb1ada2f7a8036	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

FDB018111

KNApSAcK ID

Not Available

Chemspider ID

29814537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14807364

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870671

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 B (HMDB0038704)

MOL for HMDB0038704 (Macrocarpal B)

3D MOL for HMDB0038704 (Macrocarpal B)

3D SDF for HMDB0038704 (Macrocarpal B)

3D-SDF for HMDB0038704 (Macrocarpal B)

PDB for HMDB0038704 (Macrocarpal B)

3D PDB for HMDB0038704 (Macrocarpal B)

SMILES for HMDB0038704 (Macrocarpal B)

INCHI for HMDB0038704 (Macrocarpal B)

Structure for HMDB0038704 (Macrocarpal B)

3D Structure for HMDB0038704 (Macrocarpal B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra