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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:02:55 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040496

Secondary Accession Numbers

HMDB40496

Metabolite Identification

Common Name

trans-3-Feruloylcorosolic acid

Description

trans-3-Feruloylcorosolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on trans-3-Feruloylcorosolic acid.

Structure

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


  Mrv0541 02241209172D          

 47 52  0  0  0  0            999 V2000
    1.5178   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -2.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 39 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0040496
     RDKit          3D
trans-3-Feruloylcorosolic acid
103108  0  0  0  0  0  0  0  0999 V2000
   10.0926    3.3570    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484    2.0532    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600    1.0428    2.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    1.2868    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    0.2849    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4403    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.5256    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
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 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 47103  1  0
M  END


  Mrv0541 02241209172D          

 47 52  0  0  0  0            999 V2000
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    0.0893   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5195   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
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 17 18  2  0  0  0  0
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 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040496

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-29(34(43)36(3,4)30(37)16-17-39(31,38)7)47-32(42)14-10-25-9-12-27(41)28(21-25)46-8/h9-12,14,21,23-24,29-31,33-34,41,43H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

> <INCHI_KEY>
QVWRWMJXTWVRCW-GXDHUFHOSA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.8684

> <EXACT_MASS>
648.402604146

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28594304011673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
8.079555933333332

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86769264665042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744122154520252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.350854130716055

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
183.07129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040496
     RDKit          3D
trans-3-Feruloylcorosolic acid
103108  0  0  0  0  0  0  0  0999 V2000
   10.0926    3.3570    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484    2.0532    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600    1.0428    2.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    1.2868    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    0.2849    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4403    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.5256    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.6267   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.6062   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.5065   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.5274   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.6327   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    0.7475   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.7958   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.5728   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.4186   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.2872   -2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.7908   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    2.1155   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.2137   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2359    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    0.5953    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.0042    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -0.5955    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.3480    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    1.8025    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579   -0.0731    2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    0.3870    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -1.5489    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851   -2.2410    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -1.9257    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -3.0379    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -3.8522    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -3.1661    3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.2132   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.6014   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1079   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.1284   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.2050   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -2.6829   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.3667   -4.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.6161   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.2609   -3.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135   -0.9347    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -1.2111    3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659   -0.1986    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479   -0.4508    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    3.3406    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    4.0573    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4687   -0.4021    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    2.3891    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2193    1.4220   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.1158   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.7381   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.2497   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.4725   -3.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.0443   -4.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.3842   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3716    2.9594   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5202   -0.1991    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5004    0.3172    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9320   -1.7724    3.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678   -1.8696    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6762   -2.0268    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -3.3446    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.4700    3.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -3.3312   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -2.1118   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -2.0465   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.9731   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.4854   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    1.1425   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -0.2198   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.3082   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.7771   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -3.0327   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.9621   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.4636   -4.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -2.0392   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -1.3936   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.1959   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.7715    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239   -2.1885    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    0.3053    4.4938 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 42 11  1  0
 20 13  1  0
 37 23  1  0
 37 18  1  0
 31 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
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 21 70  1  0
 22 71  1  0
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 26 75  1  0
 26 76  1  0
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 28 78  1  0
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 28 80  1  0
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 34 85  1  0
 35 86  1  0
 35 87  1  0
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 38 90  1  0
 38 91  1  0
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 41 98  1  0
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 43100  1  0
 44101  1  0
 45102  1  0
 47103  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       2.833  -3.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.168  -4.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.502  -3.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.502  -1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.503   5.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.503   3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.835   2.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.835   1.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.503   0.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.503  -0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.169  -1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.834  -0.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.834  -2.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.834   3.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.169   2.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.169   1.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.834   0.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.502   1.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.168   0.590   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.168  -0.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.833  -1.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.833  -0.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.501  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.167  -1.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.167  -3.259   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.165  -4.029   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.511  -5.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.501  -4.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.492  -5.210   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.835  -1.719   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.835  -0.180   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.170   0.590   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.165  -0.949   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.851   0.251   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.168  -0.544   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.515   0.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.837  -0.590   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.184   0.159   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.503  -0.636   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.874   1.789   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.811  -2.130   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.128  -2.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.475  -2.174   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.797  -2.969   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.272  -3.054   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.851   0.108   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.170  -0.688   0.000  0.00  0.00           C+0
CONECT    1    2   21   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   45                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   31                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    1   25   27   29                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    9   30   32                                                  
CONECT   32   31                                                            
CONECT   33   24   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   43   46                                                  
CONECT   40   34                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43                                                       
CONECT   43   39   42   44                                                  
CONECT   44   43                                                            
CONECT   45    4                                                            
CONECT   46   39   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0040496
HETATM    1  C1  UNL     1      10.093   3.357   2.625  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.148   2.053   3.123  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.260   1.043   2.868  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.188   1.287   2.027  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.291   0.285   1.765  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.137   0.440   0.887  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.835   1.526   0.221  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.649   1.627  -0.656  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.336   2.606  -1.320  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.793   0.506  -0.746  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.631   0.527  -1.593  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.407   0.633  -0.686  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.226   0.747  -1.640  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.615   1.796  -2.697  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.064  -0.573  -2.285  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.034  -0.419  -3.280  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.248   0.287  -2.878  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.323   0.791  -1.455  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.131   2.115  -1.585  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.006   1.214  -0.896  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.843   1.236   0.566  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.976   0.595   1.260  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.047   0.004   0.801  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.090  -0.596   1.711  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.046   0.348   2.326  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.902   1.802   1.835  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.458  -0.073   2.491  1.00  0.00           C  
HETATM   28  C25 UNL     1      -7.454   0.387   1.475  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.494  -1.549   2.740  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.985  -2.241   1.528  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.546  -1.926   1.206  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.788  -3.038   1.913  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.069  -3.852   1.304  1.00  0.00           O  
HETATM   34  O5  UNL     1      -3.892  -3.166   3.312  1.00  0.00           O  
HETATM   35  C30 UNL     1      -4.347  -2.213  -0.250  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.092  -1.601  -0.870  1.00  0.00           C  
HETATM   37  C32 UNL     1      -3.199  -0.108  -0.691  1.00  0.00           C  
HETATM   38  C33 UNL     1      -4.634   0.128  -1.156  1.00  0.00           C  
HETATM   39  C34 UNL     1       1.280  -1.205  -2.841  1.00  0.00           C  
HETATM   40  C35 UNL     1       1.322  -2.683  -2.378  1.00  0.00           C  
HETATM   41  C36 UNL     1       1.219  -1.367  -4.365  1.00  0.00           C  
HETATM   42  C37 UNL     1       2.597  -0.616  -2.524  1.00  0.00           C  
HETATM   43  O6  UNL     1       3.338  -0.261  -3.678  1.00  0.00           O  
HETATM   44  C38 UNL     1       7.514  -0.935   2.368  1.00  0.00           C  
HETATM   45  C39 UNL     1       8.561  -1.211   3.203  1.00  0.00           C  
HETATM   46  C40 UNL     1       9.466  -0.199   3.467  1.00  0.00           C  
HETATM   47  O7  UNL     1      10.548  -0.451   4.316  1.00  0.00           O  
HETATM   48  H1  UNL     1      10.354   3.341   1.550  1.00  0.00           H  
HETATM   49  H2  UNL     1      10.749   4.057   3.191  1.00  0.00           H  
HETATM   50  H3  UNL     1       9.016   3.689   2.699  1.00  0.00           H  
HETATM   51  H4  UNL     1       8.049   2.277   1.566  1.00  0.00           H  
HETATM   52  H5  UNL     1       5.469  -0.402   0.766  1.00  0.00           H  
HETATM   53  H6  UNL     1       6.477   2.389   0.314  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.674   1.502  -2.106  1.00  0.00           H  
HETATM   55  H8  UNL     1       1.585   1.594  -0.126  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.414  -0.264  -0.078  1.00  0.00           H  
HETATM   57  H10 UNL     1       1.219   1.422  -3.503  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.364   2.116  -3.157  1.00  0.00           H  
HETATM   59  H12 UNL     1       0.985   2.738  -2.210  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.335  -1.250  -1.473  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.259  -1.473  -3.646  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.564   0.044  -4.201  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.123  -0.384  -3.104  1.00  0.00           H  
HETATM   64  H17 UNL     1      -2.438   1.111  -3.631  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.372   2.959  -1.758  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.598   2.420  -0.658  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.711   2.165  -2.510  1.00  0.00           H  
HETATM   68  H21 UNL     1      -0.908   2.358  -1.124  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.827   2.296   1.011  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.136   0.855   0.943  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.956   0.595   2.398  1.00  0.00           H  
HETATM   72  H25 UNL     1      -3.453  -0.917   2.628  1.00  0.00           H  
HETATM   73  H26 UNL     1      -4.748   0.546   3.439  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.834   2.069   1.720  1.00  0.00           H  
HETATM   75  H28 UNL     1      -5.403   2.498   2.544  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.446   1.919   0.885  1.00  0.00           H  
HETATM   77  H30 UNL     1      -6.873   0.374   3.465  1.00  0.00           H  
HETATM   78  H31 UNL     1      -7.520  -0.199   0.558  1.00  0.00           H  
HETATM   79  H32 UNL     1      -8.500   0.317   1.921  1.00  0.00           H  
HETATM   80  H33 UNL     1      -7.329   1.477   1.317  1.00  0.00           H  
HETATM   81  H34 UNL     1      -5.932  -1.772   3.669  1.00  0.00           H  
HETATM   82  H35 UNL     1      -7.568  -1.870   2.856  1.00  0.00           H  
HETATM   83  H36 UNL     1      -6.676  -2.027   0.689  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.154  -3.345   1.731  1.00  0.00           H  
HETATM   85  H38 UNL     1      -3.548  -2.470   3.949  1.00  0.00           H  
HETATM   86  H39 UNL     1      -4.135  -3.331  -0.383  1.00  0.00           H  
HETATM   87  H40 UNL     1      -5.250  -2.112  -0.881  1.00  0.00           H  
HETATM   88  H41 UNL     1      -2.256  -2.047  -0.293  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.026  -1.973  -1.884  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.879  -0.485  -2.049  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.914   1.142  -1.369  1.00  0.00           H  
HETATM   92  H45 UNL     1      -5.357  -0.220  -0.373  1.00  0.00           H  
HETATM   93  H46 UNL     1       1.889  -3.308  -3.096  1.00  0.00           H  
HETATM   94  H47 UNL     1       1.825  -2.777  -1.404  1.00  0.00           H  
HETATM   95  H48 UNL     1       0.278  -3.033  -2.263  1.00  0.00           H  
HETATM   96  H49 UNL     1       0.366  -1.962  -4.704  1.00  0.00           H  
HETATM   97  H50 UNL     1       1.423  -0.464  -4.923  1.00  0.00           H  
HETATM   98  H51 UNL     1       2.112  -2.039  -4.578  1.00  0.00           H  
HETATM   99  H52 UNL     1       3.284  -1.394  -2.056  1.00  0.00           H  
HETATM  100  H53 UNL     1       4.302  -0.196  -3.489  1.00  0.00           H  
HETATM  101  H54 UNL     1       6.820  -1.772   2.186  1.00  0.00           H  
HETATM  102  H55 UNL     1       8.724  -2.188   3.674  1.00  0.00           H  
HETATM  103  H56 UNL     1      11.195   0.305   4.494  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   51
CONECT    5    6   44   44
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   42   54
CONECT   12   13   55   56
CONECT   13   14   15   20
CONECT   14   57   58   59
CONECT   15   16   39   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   20   37
CONECT   19   65   66   67
CONECT   20   21   68
CONECT   21   22   69   70
CONECT   22   23   23   71
CONECT   23   24   37
CONECT   24   25   31   72
CONECT   25   26   27   73
CONECT   26   74   75   76
CONECT   27   28   29   77
CONECT   28   78   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32   35
CONECT   32   33   33   34
CONECT   34   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   38
CONECT   38   90   91   92
CONECT   39   40   41   42
CONECT   40   93   94   95
CONECT   41   96   97   98
CONECT   42   43   99
CONECT   43  100
CONECT   44   45  101
CONECT   45   46   46  102
CONECT   46   47
CONECT   47  103
END

HMDB0040496
     RDKit          3D
trans-3-Feruloylcorosolic acid
103108  0  0  0  0  0  0  0  0999 V2000
   10.0926    3.3570    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484    2.0532    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600    1.0428    2.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    1.2868    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    0.2849    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    0.4403    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.5256    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.6267   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.6062   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.5065   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.5274   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.6327   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    0.7475   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.7958   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -0.5728   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.4186   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.2872   -2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.7908   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    2.1155   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.2137   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2359    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    0.5953    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.0042    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -0.5955    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.3480    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    1.8025    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579   -0.0731    2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    0.3870    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -1.5489    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851   -2.2410    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -1.9257    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -3.0379    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -3.8522    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -3.1661    3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.2132   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.6014   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1079   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.1284   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -1.2050   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -2.6829   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.3667   -4.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.6161   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -0.2609   -3.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135   -0.9347    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -1.2111    3.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659   -0.1986    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479   -0.4508    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    3.3406    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    4.0573    3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162    3.6891    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492    2.2772    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.4021    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    2.3891    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.5018   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5935   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.2638   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4220   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.1158   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.7381   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.2497   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.4725   -3.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.0443   -4.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.3842   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.1106   -3.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716    2.9594   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.4199   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    2.1649   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3582   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.2963    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.8548    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.5946    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -0.9168    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.5458    3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    2.0690    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    2.4977    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    1.9195    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731    0.3743    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5202   -0.1991    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5004    0.3172    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294    1.4766    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -1.7724    3.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5678   -1.8696    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6762   -2.0268    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -3.3446    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.4700    3.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -3.3312   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -2.1118   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -2.0465   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.9731   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.4854   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    1.1425   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -0.2198   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.3082   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.7771   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -3.0327   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.9621   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.4636   -4.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -2.0392   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -1.3936   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.1959   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.7715    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239   -2.1885    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    0.3053    4.4938 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
  5 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 42 11  1  0
 20 13  1  0
 37 23  1  0
 37 18  1  0
 31 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  6 52  1  0
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 15 60  1  0
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 36 89  1  0
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 40 93  1  0
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 44101  1  0
 45102  1  0
 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-3-Feruloylcorosolate	Generator
10-Hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
trans-2-Feruloylcorosolate	Generator

Chemical Formula

C₄₀H₅₆O₇

Average Molecular Weight

648.8684

Monoisotopic Molecular Weight

648.402604146

IUPAC Name

10-hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O

InChI Identifier

InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-29(34(43)36(3,4)30(37)16-17-39(31,38)7)47-32(42)14-10-25-9-12-27(41)28(21-25)46-8/h9-12,14,21,23-24,29-31,33-34,41,43H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChI Key

QVWRWMJXTWVRCW-GXDHUFHOSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Styrene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040496)

Source

Endogenous

Endogenous (HMDB: HMDB0040496)

Plant

Plant (HMDB: HMDB0040496)

Animal

Animal (HMDB: HMDB0040496)

Exogenous

Food

Food (HMDB: HMDB0040496)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040496)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040496)

Lipid metabolism pathway (HMDB: HMDB0040496)

Cellular process

Cell signaling (HMDB: HMDB0040496)

Biochemical process

Lipid transport (HMDB: HMDB0040496)

Role

Biological role

Energy source (HMDB: HMDB0040496)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040496)

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	0.00056 g/L	ALOGPS
logP	7.27	ALOGPS
logP	8.08	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.07 m³·mol⁻¹	ChemAxon
Polarizability	74.29 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]-	275.737	30932474
DeepCCS	[M+Na]+	250.845	30932474
AllCCS	[M+H]+	258.8	32859911
AllCCS	[M+H-H2O]+	257.9	32859911
AllCCS	[M+NH4]+	259.5	32859911
AllCCS	[M+Na]+	259.7	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	239.5	32859911
AllCCS	[M+HCOO]-	244.0	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.	9.41 minutes	32390414
Predicted by Siyang on May 30, 2022	23.8948 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4155.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	341.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	303.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1176.0 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	1115.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2066.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	839.8 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	2286.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	698.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	714.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	167.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	392.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-3-Feruloylcorosolic acid	COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O	4763.4	Standard polar	33892256
trans-3-Feruloylcorosolic acid	COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O	4680.8	Standard non polar	33892256
trans-3-Feruloylcorosolic acid	COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O	5349.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-3-Feruloylcorosolic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C(C)(C)C2O)=CC=C1O	5231.9	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O[Si](C)(C)C)=CC=C1O	5382.8	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O)=CC=C1O[Si](C)(C)C	5398.8	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C(C)(C)C2O[Si](C)(C)C)=CC=C1O	5164.9	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C(C)(C)C2O)=CC=C1O[Si](C)(C)C	5198.9	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5340.1	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C)CCC34C)C(C)(C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5152.4	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C(C)(C)C2O)=CC=C1O	5465.6	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5608.9	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5613.1	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C(C)(C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	5608.5	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O[Si](C)(C)C(C)(C)C)CCC34C)C(C)(C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	5627.7	Semi standard non polar	33892256
trans-3-Feruloylcorosolic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(C(=O)O)CCC34C)C(C)(C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5780.5	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 - trans-3-Feruloylcorosolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-0308914000-e828a39cf13361e2fe71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3-Feruloylcorosolic acid GC-MS ("trans-3-Feruloylcorosolic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - trans-3-Feruloylcorosolic acid 10V, Positive-QTOF	splash10-0041-0400409000-d074f4ec1e888ca5da8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 20V, Positive-QTOF	splash10-0550-0900816000-0192487a69c1d490be24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 40V, Positive-QTOF	splash10-0a6r-1501902000-02eb39c1d7fdd1941a27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 10V, Negative-QTOF	splash10-0002-0200209000-6e6785ea47fa23d0cffc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 20V, Negative-QTOF	splash10-0fi9-0500924000-bb011d397bc6db4a7b3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 40V, Negative-QTOF	splash10-004i-0500900000-e3e209901cbbd64aa6af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 10V, Negative-QTOF	splash10-0002-0000109000-b5eb1992e2fd0e271cfd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 20V, Negative-QTOF	splash10-0002-0500849000-c452798c41da7343465f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 40V, Negative-QTOF	splash10-000t-0900013000-83255e1a8d6552574569	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 10V, Positive-QTOF	splash10-0002-0100309000-1bddc46ddd49be3cebee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 20V, Positive-QTOF	splash10-0a4i-0214913000-8df31f4f6707e0b1e5af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3-Feruloylcorosolic acid 40V, Positive-QTOF	splash10-0571-5920010000-7a1338adb24ec8746ab3	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

FDB020258

KNApSAcK ID

Not Available

Chemspider ID

35014950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752836

PDB ID

Not Available

ChEBI ID

172132

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for trans-3-Feruloylcorosolic acid (HMDB0040496)

MOL for HMDB0040496 (trans-3-Feruloylcorosolic acid)

3D MOL for HMDB0040496 (trans-3-Feruloylcorosolic acid)

3D SDF for HMDB0040496 (trans-3-Feruloylcorosolic acid)

3D-SDF for HMDB0040496 (trans-3-Feruloylcorosolic acid)

PDB for HMDB0040496 (trans-3-Feruloylcorosolic acid)

3D PDB for HMDB0040496 (trans-3-Feruloylcorosolic acid)

SMILES for HMDB0040496 (trans-3-Feruloylcorosolic acid)

INCHI for HMDB0040496 (trans-3-Feruloylcorosolic acid)

Structure for HMDB0040496 (trans-3-Feruloylcorosolic acid)

3D Structure for HMDB0040496 (trans-3-Feruloylcorosolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra