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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:17 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036295

Secondary Accession Numbers

HMDB36295

Metabolite Identification

Common Name

Cycloartanyl ferulate

Description

Cycloartanyl ferulate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on Cycloartanyl ferulate.

Structure

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


  Mrv0541 02241209212D          

 44 49  0  0  0  0            999 V2000
    4.9667    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0036295
     RDKit          3D
Cycloartanyl ferulate
104109  0  0  0  0  0  0  0  0999 V2000
   10.5787   -2.2515    3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -1.3020    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.2553    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   -0.1283    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    0.9165    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249    0.9828    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    1.9281   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.9355   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.8678   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.9980    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.0062   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.1566    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7414    0.0561   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9454    0.2037    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011   -1.1420    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881   -1.2186    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8666   -0.6211    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456   -0.9599    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1886   -1.4537   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9647    0.6638    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    0.5952    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 44104  1  0
M  END


  Mrv0541 02241209212D          

 44 49  0  0  0  0            999 V2000
    4.9667    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036295

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13+

> <INCHI_KEY>
MFIVAYYVKCBONU-GHRIWEEISA-N

> <FORMULA>
C40H60O4

> <MOLECULAR_WEIGHT>
604.902

> <EXACT_MASS>
604.449160408

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4364947807744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.525895991333336

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
179.195

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036295
     RDKit          3D
Cycloartanyl ferulate
104109  0  0  0  0  0  0  0  0999 V2000
   10.5787   -2.2515    3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -1.3020    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.2553    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   -0.1283    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    0.9165    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249    0.9828    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    1.9281   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.9355   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.8678   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.9980    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.0062   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.1566    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.3730    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.6504   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.3005   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.5870   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.4281   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.4476   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.1070   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.0561   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.0487   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.4179   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    1.9344   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    0.2037    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011   -1.1420    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881   -1.2186    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8666   -0.6211    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456   -0.9599    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267    0.8859    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.4066    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.5601    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -1.0576   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -2.2195   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.8147   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.4537   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.3252   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.6107   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.2911   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.1750   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -1.4504   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862    1.8135    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    1.7231    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    0.6638    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    0.5952    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452   -1.7591    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450   -2.8069    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -3.0200    3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -0.8889    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.2317    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8912    2.6868   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8767   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.3055    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    2.0617    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.4440    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.9207    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.9439   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    2.4183   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.1350    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.4671   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.9206   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.1983   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5880   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.3446   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    1.0514   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.6496    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.0206   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.1537   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.5337    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    2.2278   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    0.7866    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    0.7290   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274   -1.8452    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431   -1.7096   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -2.2790    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672   -0.6992    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3110   -1.0935    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1207   -2.0122    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7175   -0.2758    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3247   -0.7516    3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1466    1.4175    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8916    1.2351    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0740    1.2442    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.4190    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -2.2188   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.0955    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.6702    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -3.1516   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -2.1732   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.3115   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.3518   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5514   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -1.0554   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -2.3269   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.8510   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.3154    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.1497   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.1793   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.6019   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.2000   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -1.0284    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.8427    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718    2.6432   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2517    2.4597    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -0.1282    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 38 11  1  0
 16 14  1  0
 32 19  1  0
 37 14  1  0
 34 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 44104  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       9.271   5.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.290   4.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.725   2.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.230   2.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.450   4.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.671   1.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.489   0.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.671  -1.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.209  -0.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.758  -2.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.762  -1.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.795  -2.900   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.431  -3.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.146  -2.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.192  -1.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.146   0.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.559  -0.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.638   0.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.852   1.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.257   0.732   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.021   2.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.788  -0.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.460  -1.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.427  -2.900   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.876  -3.567   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.699   8.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.725   6.986   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.210   7.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.019  -5.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.858  -3.736   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.758  -5.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.210  -2.797   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.210  -1.258   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.544  -3.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.878  -2.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.211  -3.567   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.546  -2.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.877  -3.567   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.877  -5.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.546  -5.878   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.211  -5.108   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.210  -5.878   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.546  -7.417   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.211  -8.186   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17   22                                             
CONECT   16   15   17                                                       
CONECT   17   11   15   16   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    6    9   19   21                                             
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   32                                                       
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   14   24   29   31                                             
CONECT   31   30                                                            
CONECT   32   25   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   36   40                                                       
CONECT   42   39                                                            
CONECT   43   40   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0036295
HETATM    1  C1  UNL     1      10.579  -2.252   3.273  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.496  -1.302   2.806  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.039  -0.255   2.024  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.705  -0.128   1.696  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.238   0.916   0.913  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.825   0.983   0.614  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.251   1.928  -0.124  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.813   1.936  -0.388  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.357   2.868  -1.096  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.946   0.998   0.086  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.543   1.006  -0.168  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.762   1.157   1.121  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.327   1.373   0.751  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.982   0.650  -0.523  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.465   1.300  -1.727  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.461   0.587  -0.853  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.453   1.428  -0.082  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.691   1.448  -0.946  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.285   0.107  -1.145  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.741   0.056  -2.594  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.445  -0.049  -0.154  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.752   0.418  -0.592  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.787   1.934  -0.898  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.945   0.204   0.286  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.401  -1.142   0.622  1.00  0.00           C  
HETATM   26  C23 UNL     1      -8.588  -1.219   1.528  1.00  0.00           C  
HETATM   27  C24 UNL     1      -9.867  -0.621   1.126  1.00  0.00           C  
HETATM   28  C25 UNL     1     -10.846  -0.960   2.302  1.00  0.00           C  
HETATM   29  C26 UNL     1      -9.927   0.886   1.047  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.302  -1.407   0.437  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.772  -1.560   0.441  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.356  -1.058  -0.926  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.697  -2.219  -1.859  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.904  -0.815  -0.976  1.00  0.00           C  
HETATM   35  C32 UNL     1      -0.189  -1.454  -2.138  1.00  0.00           C  
HETATM   36  C33 UNL     1       1.306  -1.325  -1.986  1.00  0.00           C  
HETATM   37  C34 UNL     1       1.740  -0.611  -0.727  1.00  0.00           C  
HETATM   38  C35 UNL     1       3.210  -0.291  -0.866  1.00  0.00           C  
HETATM   39  C36 UNL     1       3.643  -0.175  -2.320  1.00  0.00           C  
HETATM   40  C37 UNL     1       3.999  -1.450  -0.284  1.00  0.00           C  
HETATM   41  C38 UNL     1      10.186   1.813   0.486  1.00  0.00           C  
HETATM   42  C39 UNL     1      11.529   1.723   0.791  1.00  0.00           C  
HETATM   43  C40 UNL     1      11.965   0.664   1.578  1.00  0.00           C  
HETATM   44  O4  UNL     1      13.318   0.595   1.871  1.00  0.00           O  
HETATM   45  H1  UNL     1       9.745  -1.759   3.798  1.00  0.00           H  
HETATM   46  H2  UNL     1      10.145  -2.807   2.416  1.00  0.00           H  
HETATM   47  H3  UNL     1      11.049  -3.020   3.924  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.024  -0.889   2.080  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.135   0.232   0.993  1.00  0.00           H  
HETATM   50  H6  UNL     1       7.891   2.687  -0.519  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.272   1.877  -0.800  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.924   0.305   1.808  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.121   2.062   1.634  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.096   2.444   0.720  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.701   0.921   1.564  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.754   0.944  -2.732  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.442   2.418  -1.695  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.607   1.135   0.951  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.049   2.467  -0.052  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.362   1.921  -1.917  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.373   2.198  -0.499  1.00  0.00           H  
HETATM   62  H18 UNL     1      -4.589  -0.588  -2.790  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.827  -0.345  -3.153  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.869   1.051  -3.059  1.00  0.00           H  
HETATM   65  H21 UNL     1      -4.173   0.650   0.743  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.071  -0.021  -1.593  1.00  0.00           H  
HETATM   67  H23 UNL     1      -6.901   2.154  -1.100  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.605   2.534   0.017  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.299   2.228  -1.801  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.831   0.787   1.233  1.00  0.00           H  
HETATM   71  H27 UNL     1      -7.843   0.729  -0.204  1.00  0.00           H  
HETATM   72  H28 UNL     1      -6.627  -1.845   1.019  1.00  0.00           H  
HETATM   73  H29 UNL     1      -7.743  -1.710  -0.326  1.00  0.00           H  
HETATM   74  H30 UNL     1      -8.796  -2.279   1.844  1.00  0.00           H  
HETATM   75  H31 UNL     1      -8.267  -0.699   2.489  1.00  0.00           H  
HETATM   76  H32 UNL     1     -10.311  -1.094   0.231  1.00  0.00           H  
HETATM   77  H33 UNL     1     -11.121  -2.012   2.253  1.00  0.00           H  
HETATM   78  H34 UNL     1     -11.717  -0.276   2.256  1.00  0.00           H  
HETATM   79  H35 UNL     1     -10.325  -0.752   3.263  1.00  0.00           H  
HETATM   80  H36 UNL     1      -9.147   1.417   1.583  1.00  0.00           H  
HETATM   81  H37 UNL     1     -10.892   1.235   1.550  1.00  0.00           H  
HETATM   82  H38 UNL     1     -10.074   1.244   0.001  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.531  -1.419   1.542  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.736  -2.219  -0.137  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.287  -1.095   1.285  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.606  -2.670   0.530  1.00  0.00           H  
HETATM   87  H43 UNL     1      -2.405  -3.152  -1.287  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.224  -2.173  -2.833  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.819  -2.312  -1.952  1.00  0.00           H  
HETATM   90  H46 UNL     1      -0.449  -1.352  -0.080  1.00  0.00           H  
HETATM   91  H47 UNL     1      -0.383  -2.551  -2.195  1.00  0.00           H  
HETATM   92  H48 UNL     1      -0.542  -1.055  -3.122  1.00  0.00           H  
HETATM   93  H49 UNL     1       1.829  -2.327  -1.946  1.00  0.00           H  
HETATM   94  H50 UNL     1       1.688  -0.851  -2.899  1.00  0.00           H  
HETATM   95  H51 UNL     1       1.660  -1.315   0.148  1.00  0.00           H  
HETATM   96  H52 UNL     1       3.696  -1.150  -2.818  1.00  0.00           H  
HETATM   97  H53 UNL     1       4.716   0.179  -2.264  1.00  0.00           H  
HETATM   98  H54 UNL     1       3.117   0.602  -2.880  1.00  0.00           H  
HETATM   99  H55 UNL     1       4.197  -2.200  -1.051  1.00  0.00           H  
HETATM  100  H56 UNL     1       4.994  -1.028   0.030  1.00  0.00           H  
HETATM  101  H57 UNL     1       3.536  -1.843   0.641  1.00  0.00           H  
HETATM  102  H58 UNL     1       9.872   2.643  -0.126  1.00  0.00           H  
HETATM  103  H59 UNL     1      12.252   2.460   0.431  1.00  0.00           H  
HETATM  104  H60 UNL     1      13.733  -0.128   2.430  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7    7   49
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   38   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   37
CONECT   15   16   56   57
CONECT   16   17   34
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   21   32
CONECT   20   62   63   64
CONECT   21   22   30   65
CONECT   22   23   24   66
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28   29   76
CONECT   28   77   78   79
CONECT   29   80   81   82
CONECT   30   31   83   84
CONECT   31   32   85   86
CONECT   32   33   34
CONECT   33   87   88   89
CONECT   34   35   90
CONECT   35   36   91   92
CONECT   36   37   93   94
CONECT   37   38   95
CONECT   38   39   40
CONECT   39   96   97   98
CONECT   40   99  100  101
CONECT   41   42  102
CONECT   42   43   43  103
CONECT   43   44
CONECT   44  104
END

HMDB0036295
     RDKit          3D
Cycloartanyl ferulate
104109  0  0  0  0  0  0  0  0999 V2000
   10.5787   -2.2515    3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -1.3020    2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.2553    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   -0.1283    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384    0.9165    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249    0.9828    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509    1.9281   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.9355   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    2.8678   -1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.9980    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.0062   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.1566    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.3730    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.6504   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.3005   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.5870   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.4281   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    1.4476   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.1070   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.0561   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.0487   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.4179   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    1.9344   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    0.2037    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011   -1.1420    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881   -1.2186    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8666   -0.6211    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456   -0.9599    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267    0.8859    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.4066    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.5601    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -1.0576   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -2.2195   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.8147   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.4537   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.3252   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.6107   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.2911   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.1750   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -1.4504   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862    1.8135    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    1.7231    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    0.6638    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    0.5952    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7452   -1.7591    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450   -2.8069    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -3.0200    3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -0.8889    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.2317    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8912    2.6868   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8767   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    0.3055    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    2.0617    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.4440    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.9207    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.9439   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    2.4183   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.1350    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.4671   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.9206   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.1983   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5880   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.3446   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    1.0514   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.6496    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.0206   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.1537   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.5337    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    2.2278   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    0.7866    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    0.7290   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274   -1.8452    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431   -1.7096   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -2.2790    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2672   -0.6992    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3110   -1.0935    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1207   -2.0122    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7175   -0.2758    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3247   -0.7516    3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1466    1.4175    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8916    1.2351    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0740    1.2442    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.4190    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -2.2188   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -1.0955    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.6702    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -3.1516   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -2.1732   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.3115   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.3518   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5514   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -1.0554   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -2.3269   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.8510   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.3154    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.1497   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.1793   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.6019   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.2000   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -1.0284    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.8427    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718    2.6432   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2517    2.4597    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -0.1282    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 27 29  1  0
 21 30  1  0
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 32 33  1  0
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 37 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  2  0
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 38 11  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cycloartanyl ferulic acid	Generator
7,7,12,16-Tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₀H₆₀O₄

Average Molecular Weight

604.902

Monoisotopic Molecular Weight

604.449160408

IUPAC Name

7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

20972-10-5

SMILES

COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13+

InChI Key

MFIVAYYVKCBONU-GHRIWEEISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036295)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036295)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036295)

Source

Endogenous

Endogenous (HMDB: HMDB0036295)

Plant

Poaceae (HMDB: HMDB0036295)

Animal

Animal (HMDB: HMDB0036295)

Exogenous

Food

Food (HMDB: HMDB0036295)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036295)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036295)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036295)

Lipid metabolism pathway (HMDB: HMDB0036295)

Cellular process

Cell signaling (HMDB: HMDB0036295)

Biochemical process

Lipid transport (HMDB: HMDB0036295)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036295)

Molecular messenger

Signaling molecule (HMDB: HMDB0036295)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036295)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.6e-06 g/L	ALOGPS
logP	8.16	ALOGPS
logP	10.53	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.2 m³·mol⁻¹	ChemAxon
Polarizability	74.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	277.728	30932474
DeepCCS	[M+Na]+	253.151	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	257.5	32859911
AllCCS	[M+NH4]+	259.2	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	230.1	32859911
AllCCS	[M+Na-2H]-	234.3	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.74 minutes	32390414
Predicted by Siyang on May 30, 2022	32.8132 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4393.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	849.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	392.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	323.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1051.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1625.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1430.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2841.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	943.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2613.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1047.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	799.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	419.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	786.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloartanyl ferulate	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O	4187.6	Standard polar	33892256
Cycloartanyl ferulate	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O	4528.2	Standard non polar	33892256
Cycloartanyl ferulate	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O	4818.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloartanyl ferulate,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)=CC=C1O[Si](C)(C)C	4804.3	Semi standard non polar	33892256
Cycloartanyl ferulate,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5040.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanyl ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-1412290000-eb5d7523d55e474301ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanyl ferulate GC-MS (1 TMS) - 70eV, Positive	splash10-03di-3042119000-1fcfc201b04ffcc46373	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanyl ferulate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanyl ferulate GC-MS ("Cycloartanyl ferulate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Cycloartanyl ferulate 10V, Positive-QTOF	splash10-0a6r-1700849000-daead518ea9af393d095	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 20V, Positive-QTOF	splash10-004i-3904610000-3ffcc4d21d8cda870920	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 40V, Positive-QTOF	splash10-05i9-2109120000-3924b8d723b4bc05cedf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 10V, Negative-QTOF	splash10-0ufr-0200509000-f5a0b7cd9d2d7df2f458	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 20V, Negative-QTOF	splash10-004i-0600912000-77eabae03a4cda6eeb58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 40V, Negative-QTOF	splash10-01t9-1402900000-2f4cf28bad4157767500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 10V, Negative-QTOF	splash10-0udi-0000109000-caa5b1be4596e18ef55b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 20V, Negative-QTOF	splash10-0f79-0900404000-e3562f2ca920121dae4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 40V, Negative-QTOF	splash10-0uei-0900223000-c3db075fb52ea6f8137c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 10V, Positive-QTOF	splash10-08fr-9113502000-bd0ba000122427a97e4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 20V, Positive-QTOF	splash10-0a6s-9310100000-0dc2de43e37be2ce4530	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanyl ferulate 40V, Positive-QTOF	splash10-052b-9540021000-a39c8eea324ec9ff44c9	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

FDB015162

KNApSAcK ID

Not Available

Chemspider ID

74886448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59271038

PDB ID

Not Available

ChEBI ID

176207

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854371

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 Cycloartanyl ferulate (HMDB0036295)

MOL for HMDB0036295 (Cycloartanyl ferulate)

3D MOL for HMDB0036295 (Cycloartanyl ferulate)

3D SDF for HMDB0036295 (Cycloartanyl ferulate)

3D-SDF for HMDB0036295 (Cycloartanyl ferulate)

PDB for HMDB0036295 (Cycloartanyl ferulate)

3D PDB for HMDB0036295 (Cycloartanyl ferulate)

SMILES for HMDB0036295 (Cycloartanyl ferulate)

INCHI for HMDB0036295 (Cycloartanyl ferulate)

Structure for HMDB0036295 (Cycloartanyl ferulate)

3D Structure for HMDB0036295 (Cycloartanyl ferulate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra