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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:02:50 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040495

Secondary Accession Numbers

HMDB40495

Metabolite Identification

Common Name

cis-p-Coumaroylcorosolic acid

Description

cis-p-Coumaroylcorosolic 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 significant number of articles have been published on cis-p-Coumaroylcorosolic acid.

Structure

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


  Mrv0541 02241211372D          

 45 50  0  0  0  0            999 V2000
    1.1911   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 43  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
M  END

HMDB0040495
     RDKit          3D
cis-p-Coumaroylcorosolic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -7.9822   -0.1485   -2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211372D          

 45 50  0  0  0  0            999 V2000
    1.1911   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.3423    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
 26 34  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
 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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+

> <INCHI_KEY>
FEVUQLLYZLSRLB-XNTDXEJSSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.8425

> <EXACT_MASS>
618.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55447217311321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)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>
7.28

> <JCHEM_LOGP>
8.237227198999998

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398599444419503

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744115798841574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174822089689405

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
176.6081

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)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

$$$$

HMDB0040495
     RDKit          3D
cis-p-Coumaroylcorosolic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -7.9822   -0.1485   -2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.9530   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -0.9523   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -1.6774    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.5363    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.7506   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -3.7084   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.8121   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -1.5758    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.0825    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.2726    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.2033    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    0.0203   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.0089   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.2420   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.3299   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.9251   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    2.1497   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.1147   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    0.1467   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8944   -2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8936   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.7344   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    1.6306   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    2.8034   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    1.2297   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237   -0.0413    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -0.5713    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    0.1949    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   -0.3530    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3329   -1.6993    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989   -2.2215    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -2.4789    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634   -1.9320    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.5700    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.8715    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.2896    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.2006    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.9726    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4554    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    0.8519    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    2.3516    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -0.2743   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.4593   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    0.8964   -2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033   -0.7876   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589    0.1197   -3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627    0.7046   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1498   -2.0129   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8931    0.0558   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703   -1.5348   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -2.7378    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -1.1920    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -3.6843   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -2.6744    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -1.1469    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.8979    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.7710    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    1.4393    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389    2.1262    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.7372    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.1836   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.0798   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.6484   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.7555   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.9834   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.6024   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    2.9809   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.0206   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.1515   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.8349   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.7652   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.9696   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    1.9172   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -0.7618    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    1.2366    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356    0.2780    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4392   -1.6954    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3560   -3.5460    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.5533    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.5586    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.0913    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.2189    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.6629    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.2303    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.6286    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.3056    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.9048    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.2465    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.6721    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    0.6759    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.6025    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    2.7779   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.8550    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.5735   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681   -1.2103   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    1.4420   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    1.5915   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.7955   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 13 43  1  0
 43 44  1  0
 44 45  1  0
 44  2  1  0
 43  5  1  0
 41 11  1  0
 41 16  1  0
 38 17  1  0
 34 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  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       2.223  -2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.558  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.892  -2.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.892  -1.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.893   5.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.893   4.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.225   3.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.225   1.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.893   1.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.893  -0.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.559  -1.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.224  -0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.224  -1.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.224   4.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.559   3.448   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.559   1.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.224   1.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.892   1.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.558   1.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.558  -0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.223  -1.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.223   0.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.892  -0.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.442  -1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.442  -2.711   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.774  -3.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.099  -4.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.892  -3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.882  -4.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.225  -1.171   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.225   0.368   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.559   1.138   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.774  -0.401   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.614  -2.536   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.931  -3.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.278  -2.585   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.599  -3.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.947  -2.629   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.266  -3.424   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.640  -0.999   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.574  -4.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.890  -5.711   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.238  -4.962   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.559  -5.757   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.662  -2.506   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   34                                                       
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                                                            
CONECT   34   26   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   43                                                       
CONECT   40   34                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43                                                       
CONECT   43   39   42   44                                                  
CONECT   44   43                                                            
CONECT   45    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0040495
HETATM    1  C1  UNL     1      -7.982  -0.148  -2.897  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.041  -0.953  -2.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.604  -0.952  -0.632  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.743  -1.677   0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.271  -1.536   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.864  -2.751  -0.718  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.638  -3.708  -0.939  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.575  -2.812  -1.211  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.526  -1.576   1.368  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.122  -1.083   1.345  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.042   0.273   0.645  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.034   1.203   1.357  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.606   0.020  -0.699  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.884   0.009  -1.781  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.419   0.242  -1.815  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.819   0.330  -0.451  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.582   0.925  -0.497  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.519   2.150  -1.387  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.365  -0.115  -1.326  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.809   0.147  -1.391  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.177   0.894  -2.531  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.394   0.894  -0.210  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.767   0.734  -0.105  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.773   1.631  -0.234  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.419   2.803  -0.489  1.00  0.00           O  
HETATM   26  C21 UNL     1       7.172   1.230  -0.082  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.424  -0.041   0.182  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.764  -0.571   0.357  1.00  0.00           C  
HETATM   29  C24 UNL     1       9.905   0.195   0.279  1.00  0.00           C  
HETATM   30  C25 UNL     1      11.177  -0.353   0.448  1.00  0.00           C  
HETATM   31  C26 UNL     1      11.333  -1.699   0.702  1.00  0.00           C  
HETATM   32  O6  UNL     1      12.599  -2.221   0.867  1.00  0.00           O  
HETATM   33  C27 UNL     1      10.205  -2.479   0.784  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.963  -1.932   0.616  1.00  0.00           C  
HETATM   35  C29 UNL     1       2.590   0.570   0.998  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.409  -0.871   1.302  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.174   1.290   2.226  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.211   1.201   0.801  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.416   0.973   2.032  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.954   0.455   1.912  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.688   0.852   0.627  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.811   2.352   0.674  1.00  0.00           C  
HETATM   43  C37 UNL     1      -5.083  -0.274  -0.711  1.00  0.00           C  
HETATM   44  C38 UNL     1      -5.628  -0.459  -2.109  1.00  0.00           C  
HETATM   45  C39 UNL     1      -5.570   0.896  -2.818  1.00  0.00           C  
HETATM   46  H1  UNL     1      -8.903  -0.788  -3.061  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.559   0.120  -3.878  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.363   0.705  -2.302  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.150  -2.013  -2.404  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.893   0.056  -0.324  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.570  -1.535  -0.694  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.044  -2.738   0.497  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.918  -1.192   1.359  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.110  -3.684  -1.465  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.456  -2.674   1.642  1.00  0.00           H  
HETATM   56  H11 UNL     1      -5.121  -1.147   2.196  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.837  -0.898   2.410  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.429  -1.771   0.873  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.678   1.439   2.384  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.139   2.126   0.776  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.016   0.737   1.504  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.348  -0.184  -2.746  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.237   1.080  -2.492  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.010  -0.648  -2.393  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.633  -0.756  -0.159  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.923   1.983  -2.406  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.458   2.602  -1.503  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.164   2.981  -0.967  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.951  -0.021  -2.371  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.076  -1.151  -1.024  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.355  -0.835  -1.542  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.157   0.765  -2.690  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.250   1.970  -0.441  1.00  0.00           H  
HETATM   74  H29 UNL     1       7.979   1.917  -0.174  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.589  -0.762   0.279  1.00  0.00           H  
HETATM   76  H31 UNL     1       9.846   1.237   0.086  1.00  0.00           H  
HETATM   77  H32 UNL     1      12.036   0.278   0.378  1.00  0.00           H  
HETATM   78  H33 UNL     1      13.439  -1.695   0.817  1.00  0.00           H  
HETATM   79  H34 UNL     1      10.356  -3.546   0.988  1.00  0.00           H  
HETATM   80  H35 UNL     1       8.094  -2.553   0.682  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.905  -1.559   0.580  1.00  0.00           H  
HETATM   82  H37 UNL     1       2.809  -1.091   2.339  1.00  0.00           H  
HETATM   83  H38 UNL     1       1.356  -1.219   1.356  1.00  0.00           H  
HETATM   84  H39 UNL     1       2.387   1.663   2.908  1.00  0.00           H  
HETATM   85  H40 UNL     1       3.699   2.230   1.885  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.831   0.629   2.819  1.00  0.00           H  
HETATM   87  H42 UNL     1       1.494   2.306   0.800  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.357   1.905   2.674  1.00  0.00           H  
HETATM   89  H44 UNL     1       0.953   0.246   2.722  1.00  0.00           H  
HETATM   90  H45 UNL     1      -0.908  -0.672   1.851  1.00  0.00           H  
HETATM   91  H46 UNL     1      -1.540   0.676   2.812  1.00  0.00           H  
HETATM   92  H47 UNL     1      -2.345   2.603   1.612  1.00  0.00           H  
HETATM   93  H48 UNL     1      -2.426   2.778  -0.145  1.00  0.00           H  
HETATM   94  H49 UNL     1      -0.825   2.855   0.800  1.00  0.00           H  
HETATM   95  H50 UNL     1      -5.636   0.573  -0.287  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.068  -1.210  -2.696  1.00  0.00           H  
HETATM   97  H52 UNL     1      -6.538   1.442  -2.750  1.00  0.00           H  
HETATM   98  H53 UNL     1      -4.847   1.592  -2.299  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.241   0.796  -3.870  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   44   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6    9   43
CONECT    6    7    7    8
CONECT    8   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   13   41
CONECT   12   59   60   61
CONECT   13   14   14   43
CONECT   14   15   62
CONECT   15   16   63   64
CONECT   16   17   41   65
CONECT   17   18   19   38
CONECT   18   66   67   68
CONECT   19   20   69   70
CONECT   20   21   22   71
CONECT   21   72
CONECT   22   23   35   73
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   74
CONECT   27   28   75
CONECT   28   29   29   34
CONECT   29   30   76
CONECT   30   31   31   77
CONECT   31   32   33
CONECT   32   78
CONECT   33   34   34   79
CONECT   34   80
CONECT   35   36   37   38
CONECT   36   81   82   83
CONECT   37   84   85   86
CONECT   38   39   87
CONECT   39   40   88   89
CONECT   40   41   90   91
CONECT   41   42
CONECT   42   92   93   94
CONECT   43   44   95
CONECT   44   45   96
CONECT   45   97   98   99
END

HMDB0040495
     RDKit          3D
cis-p-Coumaroylcorosolic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -7.9822   -0.1485   -2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.9530   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -0.9523   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -1.6774    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.5363    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.7506   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -3.7084   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.8121   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -1.5758    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -1.0825    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.2726    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.2033    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    0.0203   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.0089   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.2420   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.3299   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.9251   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    2.1497   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.1147   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    0.1467   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8944   -2.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8936   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.7344   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    1.6306   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    2.8034   -0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    1.2297   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237   -0.0413    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -0.5713    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    0.1949    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   -0.3530    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3329   -1.6993    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989   -2.2215    0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -2.4789    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634   -1.9320    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.5700    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.8715    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.2896    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.2006    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.9726    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6878    0.8519    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    2.3516    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6275   -0.4593   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    0.8964   -2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033   -0.7876   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5703   -1.5348   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -2.7378    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175   -1.1920    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -3.6843   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -2.6744    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8373   -0.8979    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.7710    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0161    0.7372    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.1836   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.0798   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.6484   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.7555   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.9834   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.6024   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    2.9809   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.0206   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.1515   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.8349   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.7652   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.9696   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    1.9172   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -0.7618    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    1.2366    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356    0.2780    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4392   -1.6954    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3560   -3.5460    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.5533    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -1.5586    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.0913    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.2189    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.6629    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.2303    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.6286    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.3056    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.9048    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.2465    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5402    0.6759    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    2.6025    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    2.7779   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.8550    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0681   -1.2103   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    1.4420   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    1.5915   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.7955   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-p-Coumaroylcorosolate	Generator
11-Hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)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

Chemical Formula

C₃₉H₅₄O₆

Average Molecular Weight

618.8425

Monoisotopic Molecular Weight

618.39203946

IUPAC Name

11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)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

11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)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

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+

InChI Key

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040495)
Cell membrane (HMDB: HMDB0040495)

Cellular substructure

Extracellular (HMDB: HMDB0040495)
Membrane (HMDB: HMDB0040495)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040495)

Source

Endogenous

Endogenous (HMDB: HMDB0040495)

Plant

Plant (HMDB: HMDB0040495)

Animal

Animal (HMDB: HMDB0040495)

Exogenous

Food

Food (HMDB: HMDB0040495)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040495)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040495)

Cellular process

Cell signaling (HMDB: HMDB0040495)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040495)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040495)

Nutrient

Nutrient (HMDB: HMDB0040495)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040495)

Emulsifier (HMDB: HMDB0040495)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	7.28	ALOGPS
logP	8.24	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	176.61 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	273.755	30932474
DeepCCS	[M+Na]+	248.211	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	255.1	32859911
AllCCS	[M+Na]+	255.3	32859911
AllCCS	[M-H]-	230.3	32859911
AllCCS	[M+Na-2H]-	233.9	32859911
AllCCS	[M+HCOO]-	238.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-p-Coumaroylcorosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O	4653.6	Standard polar	33892256
cis-p-Coumaroylcorosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O	4490.0	Standard non polar	33892256
cis-p-Coumaroylcorosolic acid	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O	5273.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-p-Coumaroylcorosolic acid,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5263.0	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5292.7	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,1TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5119.1	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5049.0	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5221.6	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5084.9	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5015.8	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5500.2	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5516.1	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,1TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5362.3	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC43C)C2C1C	5490.1	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5665.9	Semi standard non polar	33892256
cis-p-Coumaroylcorosolic acid,2TBDMS,isomer #3	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)C(C)(C)C5CCC43C)C2C1C	5520.9	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 - cis-p-Coumaroylcorosolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frb-2309634000-7eb7a10494147b3ab976	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-p-Coumaroylcorosolic acid GC-MS ("cis-p-Coumaroylcorosolic 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 - cis-p-Coumaroylcorosolic acid 10V, Positive-QTOF	splash10-1001-0600649000-c88e9e3d47e3e1254322	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 20V, Positive-QTOF	splash10-0a4i-0900742000-02bcc4fa71eccd8d80cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 40V, Positive-QTOF	splash10-0a6r-3402910000-4c21dee7c85d9cf8068c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 10V, Negative-QTOF	splash10-01b9-0400449000-a017dad0cf55084a9c1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 20V, Negative-QTOF	splash10-00fs-0700951000-55bcc0eb4f30c7a0e7aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 40V, Negative-QTOF	splash10-056s-1600900000-91d41351ff2013f59308	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 10V, Positive-QTOF	splash10-014i-0100319000-defef7787054d2d15fe4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 20V, Positive-QTOF	splash10-014i-0631912000-dcdb07001890ff39f7ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 40V, Positive-QTOF	splash10-000i-2960400000-c67c13aaa4cd09672413	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 10V, Negative-QTOF	splash10-014i-0000109000-fdb275391825113e954f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 20V, Negative-QTOF	splash10-014i-0900401000-f0d9ee55a04c0d13ac6f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaroylcorosolic acid 40V, Negative-QTOF	splash10-014i-0900000000-25a483813477035097b0	2021-09-23	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

FDB020257

KNApSAcK ID

Not Available

Chemspider ID

35014949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14335959

PDB ID

Not Available

ChEBI ID

168489

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 cis-p-Coumaroylcorosolic acid (HMDB0040495)

MOL for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

3D MOL for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

3D SDF for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

3D-SDF for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

PDB for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

3D PDB for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

SMILES for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

INCHI for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

Structure for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

3D Structure for HMDB0040495 (cis-p-Coumaroylcorosolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra