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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:24:09 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034539

Secondary Accession Numbers

HMDB34539

Metabolite Identification

Common Name

3-O-cis-Coumaroylmaslinic acid

Description

3-O-cis-Coumaroylmaslinic 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 3-O-cis-Coumaroylmaslinic acid.

Structure

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

maslinic acid (3-O-trans-p-Coumaroyl-)
  Mrv1572001071617152D          
  Mrv0541 01101311512D          
 45 50  0  0  0  0            999 V2000
    1.7861    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -4.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.4126    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
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

HMDB0034539
     RDKit          3D
3-O-cis-Coumaroylmaslinic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6321   -2.7564    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0409   -1.4074    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.3786    3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.3310    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    1.0512    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    1.2968    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.2805    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    3.4082    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.8858    3.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    1.9993   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    2.1736   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8786   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0213   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.4080    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2877    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.5923    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    1.4713   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.5275   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    2.8268   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.4820    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.5969    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.9798    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.1412   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.5193   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    0.9717   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0896   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.5301   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -0.5039   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.4377   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -2.7728   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -3.7647    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578   -3.5160    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -4.5433    2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -2.2448    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -1.2256    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    0.1998   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.3482   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -1.2268   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.2897   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.0322   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.2090   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.0703   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.1954   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    0.0758    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -1.2083    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2315   -2.6689    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7784   -3.4468    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.6633    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -0.4209    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.1526    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -0.4380    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.5057    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    1.3680    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298    1.7235    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    2.0117    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    3.0576    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    1.6399   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    2.9132   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0862    0.2369   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9830    2.0534   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3225   -0.2236    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.4014   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.1233   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2438   -1.5202   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -1.9666   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 43 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  1  0
M  END

maslinic acid (3-O-trans-p-Coumaroyl-)
  Mrv1572001071617152D          
  Mrv0541 01101311512D          
 45 50  0  0  0  0            999 V2000
    1.7861    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -4.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.4126    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
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O

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

> <INCHI_KEY>
KWLOAKAXMOYBRK-GDNBJRDFSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76005256797853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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>
7.15

> <JCHEM_LOGP>
8.250255222666667

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398599447383965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744249566514599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174822089689399

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
176.5346

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034539
     RDKit          3D
3-O-cis-Coumaroylmaslinic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6321   -2.7564    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0409   -1.4074    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.3786    3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.3310    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    1.0512    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    1.2968    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.2805    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    3.4082    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.8858    3.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    1.9993   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    2.1736   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8786   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0213   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.4080    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2877    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.5923    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    1.4713   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.5275   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    2.8268   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.4820    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.5969    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.9798    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.1412   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.5193   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    0.9717   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0896   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.5301   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -0.5039   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.4377   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -2.7728   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -3.7647    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578   -3.5160    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -4.5433    2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -2.2448    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -1.2256    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    0.1998   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.3482   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -1.2268   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.2897   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.0322   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.2090   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.0703   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.1954   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    0.0758    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -1.2083    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2315   -2.6689    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -3.0747    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -3.4468    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.6633    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -0.4209    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.1526    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -0.4380    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.5057    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    1.3680    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298    1.7235    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    2.0117    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    3.0576    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    1.6399   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    2.9132   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    2.5915   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.2369   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    0.2463   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.0713   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.0724    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.1715    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.4091    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    2.4960    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.7470   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.5886   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.3881   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.4658    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    2.2834    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.6881    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.4362    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    2.0534   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133    1.1778   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -0.6758   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309   -3.0147   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045   -4.7692    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -4.7340    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -2.0114    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -0.2236    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.4014   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.1233   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.2311   -3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.5202   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -1.9666   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.2863   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.5393   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    0.6643   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.0845   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.8743   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.7810   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1109   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    2.3178   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.0561   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -0.0339    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.0059    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -1.3027   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  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
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 35 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
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 23 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: maslinic acid (3-O-trans-p-Coumaroyl-)            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       3.334   5.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334   4.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.999   3.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667   4.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667   3.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   2.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   1.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.999   0.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.001   5.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.001   4.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.669   3.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.669   2.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.334   1.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.999   2.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667  -0.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667  -0.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.002  -0.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.002   1.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.002   2.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.678   7.906   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.669   6.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.657   7.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.334   2.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.669   1.335   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.001   2.105   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.669  -0.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.001  -0.975   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.325  -2.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.334  -0.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.343  -2.156   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.001   1.335   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.001   2.875   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.336   3.645   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.669  -3.285   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.001  -2.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.336  -3.285   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.336  -4.825   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.001  -5.596   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.669  -4.825   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.334  -5.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.334  -7.136   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.669  -7.906   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.001  -7.136   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.002  -7.906   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.769   0.770   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8   14   15                                             
CONECT    8    7                                                            
CONECT    9   10   21                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12   32                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    3    7   13   45                                             
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18    6   17   19   23                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1    9   20   22                                             
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   35                                                       
CONECT   28   29                                                            
CONECT   29   17   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   11   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   27   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   38   42                                                       
CONECT   44   41                                                            
CONECT   45   14                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0034539
HETATM    1  C1  UNL     1      -6.632  -2.756   1.406  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.041  -1.407   1.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.750  -1.379   3.218  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.997  -0.331   1.296  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.509   1.051   1.478  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.079   1.297   1.146  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.583   2.280   2.180  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.140   3.408   1.913  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.631   1.886   3.506  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.940   1.999  -0.160  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.565   2.174  -0.692  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.728   0.879  -0.654  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.443  -0.021  -1.674  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.875   0.408   0.726  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.842   0.288   1.499  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.444   0.592   1.118  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.361   1.471  -0.077  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.067   1.527  -0.550  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.419   2.827  -1.195  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.936   1.482   0.728  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.412   1.597   0.417  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.057   0.980   1.488  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.838   1.141  -0.897  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.111   0.519  -0.864  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.220   0.972  -1.505  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.967   2.090  -2.152  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.545   0.530  -1.646  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.116  -0.504  -1.122  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.500  -1.438  -0.242  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.935  -2.773  -0.372  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.527  -3.765   0.450  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.658  -3.516   1.463  1.00  0.00           C  
HETATM   33  O6  UNL     1       6.244  -4.543   2.299  1.00  0.00           O  
HETATM   34  C28 UNL     1       6.208  -2.245   1.634  1.00  0.00           C  
HETATM   35  C29 UNL     1       6.635  -1.226   0.783  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.916   0.200  -1.625  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.218   0.348  -3.104  1.00  0.00           C  
HETATM   38  C32 UNL     1       3.399  -1.227  -1.300  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.496   0.290  -1.263  1.00  0.00           C  
HETATM   40  C34 UNL     1       0.541  -0.032  -2.392  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.816  -0.209  -1.711  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.352   1.070  -1.161  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.389   2.195  -2.151  1.00  0.00           C  
HETATM   44  C38 UNL     1      -4.200   0.076   1.306  1.00  0.00           C  
HETATM   45  C39 UNL     1      -4.789  -1.208   0.884  1.00  0.00           C  
HETATM   46  H1  UNL     1      -7.232  -2.669   0.477  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.276  -3.075   2.223  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.778  -3.447   1.234  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.728  -1.663   3.482  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.092  -0.421   3.703  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.402  -2.153   3.722  1.00  0.00           H  
HETATM   52  H7  UNL     1      -7.964  -0.438   1.848  1.00  0.00           H  
HETATM   53  H8  UNL     1      -7.149  -0.506   0.198  1.00  0.00           H  
HETATM   54  H9  UNL     1      -6.778   1.368   2.529  1.00  0.00           H  
HETATM   55  H10 UNL     1      -7.130   1.724   0.830  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.931   2.012   4.197  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.311   3.058   0.035  1.00  0.00           H  
HETATM   58  H13 UNL     1      -5.698   1.640  -0.908  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.022   2.913  -0.071  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.652   2.591  -1.698  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.086   0.237  -2.714  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.526   0.246  -1.768  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.227  -1.071  -1.528  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.934  -0.072   2.557  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.019   1.171   1.965  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.026  -0.409   1.020  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.649   2.496   0.236  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.790   2.747  -2.233  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.583   3.589  -1.092  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.254   3.388  -0.668  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.806   0.466   1.153  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.672   2.283   1.425  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.697   2.688   0.568  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.777   1.436   2.320  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.983   2.053  -1.560  1.00  0.00           H  
HETATM   76  H31 UNL     1       8.213   1.178  -2.322  1.00  0.00           H  
HETATM   77  H32 UNL     1       9.213  -0.676  -1.390  1.00  0.00           H  
HETATM   78  H33 UNL     1       8.631  -3.015  -1.168  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.904  -4.769   0.290  1.00  0.00           H  
HETATM   80  H35 UNL     1       6.782  -4.734   3.134  1.00  0.00           H  
HETATM   81  H36 UNL     1       5.518  -2.011   2.427  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.322  -0.224   1.007  1.00  0.00           H  
HETATM   83  H38 UNL     1       3.351   1.401  -3.425  1.00  0.00           H  
HETATM   84  H39 UNL     1       4.228  -0.123  -3.315  1.00  0.00           H  
HETATM   85  H40 UNL     1       2.517  -0.231  -3.736  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.244  -1.520  -1.918  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.591  -1.967  -1.427  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.713  -1.286  -0.233  1.00  0.00           H  
HETATM   89  H44 UNL     1       1.278  -0.539  -0.509  1.00  0.00           H  
HETATM   90  H45 UNL     1       0.544   0.664  -3.219  1.00  0.00           H  
HETATM   91  H46 UNL     1       0.782  -1.085  -2.751  1.00  0.00           H  
HETATM   92  H47 UNL     1      -0.613  -0.874  -0.837  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.415  -0.781  -2.393  1.00  0.00           H  
HETATM   94  H49 UNL     1      -1.699   3.111  -1.608  1.00  0.00           H  
HETATM   95  H50 UNL     1      -0.477   2.318  -2.763  1.00  0.00           H  
HETATM   96  H51 UNL     1      -2.188   2.056  -2.932  1.00  0.00           H  
HETATM   97  H52 UNL     1      -4.115  -0.034   2.437  1.00  0.00           H  
HETATM   98  H53 UNL     1      -4.046  -2.006   1.103  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.183  -1.303  -0.123  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   10   44
CONECT    7    8    8    9
CONECT    9   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   42
CONECT   13   61   62   63
CONECT   14   15   15   44
CONECT   15   16   64
CONECT   16   17   65   66
CONECT   17   18   42   67
CONECT   18   19   20   39
CONECT   19   68   69   70
CONECT   20   21   71   72
CONECT   21   22   23   73
CONECT   22   74
CONECT   23   24   36   75
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   76
CONECT   28   29   77
CONECT   29   30   30   35
CONECT   30   31   78
CONECT   31   32   32   79
CONECT   32   33   34
CONECT   33   80
CONECT   34   35   35   81
CONECT   35   82
CONECT   36   37   38   39
CONECT   37   83   84   85
CONECT   38   86   87   88
CONECT   39   40   89
CONECT   40   41   90   91
CONECT   41   42   92   93
CONECT   42   43
CONECT   43   94   95   96
CONECT   44   45   97
CONECT   45   98   99
END

HMDB0034539
     RDKit          3D
3-O-cis-Coumaroylmaslinic acid
 99104  0  0  0  0  0  0  0  0999 V2000
   -6.6321   -2.7564    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0409   -1.4074    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.3786    3.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -0.3310    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    1.0512    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    1.2968    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    2.2805    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    3.4082    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    1.8858    3.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    1.9993   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    2.1736   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8786   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0213   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.4080    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.2877    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.5923    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    1.4713   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.5275   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    2.8268   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.4820    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.5969    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.9798    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.1412   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.5193   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    0.9717   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0896   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    0.5301   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163   -0.5039   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.4377   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -2.7728   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -3.7647    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578   -3.5160    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -4.5433    2.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -2.2448    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -1.2256    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    0.1998   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.3482   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -1.2268   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.2897   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.0322   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.2090   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.0703   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.1954   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    0.0758    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -1.2083    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2315   -2.6689    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -3.0747    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -3.4468    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.6633    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -0.4209    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.1526    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -0.4380    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -0.5057    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    1.3680    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298    1.7235    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    2.0117    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    3.0576    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    1.6399   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    2.9132   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    2.5915   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.2369   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    0.2463   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.0713   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.0724    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.1715    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.4091    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    2.4960    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.7470   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.5886   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.3881   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.4658    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    2.2834    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.6881    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.4362    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    2.0534   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133    1.1778   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -0.6758   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309   -3.0147   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045   -4.7692    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   -4.7340    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -2.0114    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -0.2236    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.4014   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.1233   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.2311   -3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.5202   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -1.9666   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.2863   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.5393   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    0.6643   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.0845   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -0.8743   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.7810   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1109   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    2.3178   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.0561   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -0.0339    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -2.0059    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -1.3027   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-cis-Coumaroylmaslinate	Generator
11-Hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,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
3-O-trans-Coumaroylmaslinate	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Molecular Weight

618.855

Monoisotopic Molecular Weight

618.392039459

IUPAC Name

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

CAS Registry Number

35482-91-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

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

InChI Key

KWLOAKAXMOYBRK-GDNBJRDFSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034539)

Source

Endogenous

Endogenous (HMDB: HMDB0034539)

Plant

Plant (HMDB: HMDB0034539)

Animal

Animal (HMDB: HMDB0034539)

Exogenous

Food

Food (HMDB: HMDB0034539)

Fruit

Other fruit

Jujube (FooDB: FOOD00388)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034539)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034539)

Lipid metabolism pathway (HMDB: HMDB0034539)

Cellular process

Cell signaling (HMDB: HMDB0034539)

Biochemical process

Lipid transport (HMDB: HMDB0034539)

Role

Biological role

Energy source (HMDB: HMDB0034539)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034539)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	278 - 282 °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	0.00052 g/L	ALOGPS
logP	7.15	ALOGPS
logP	8.25	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	176.53 m³·mol⁻¹	ChemAxon
Polarizability	70.76 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]-	277.113	30932474
DeepCCS	[M+Na]+	251.465	30932474
AllCCS	[M+H]+	257.3	32859911
AllCCS	[M+H-H2O]+	256.5	32859911
AllCCS	[M+NH4]+	258.1	32859911
AllCCS	[M+Na]+	258.3	32859911
AllCCS	[M-H]-	234.3	32859911
AllCCS	[M+Na-2H]-	237.9	32859911
AllCCS	[M+HCOO]-	242.0	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.	9.94 minutes	32390414
Predicted by Siyang on May 30, 2022	24.5842 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4003.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	392.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	837.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1157.9 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	1180.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2081.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	808.7 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	2368.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	744.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	673.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	192.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	401.9 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
3-O-cis-Coumaroylmaslinic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O	4607.6	Standard polar	33892256
3-O-cis-Coumaroylmaslinic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O	4528.2	Standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O	5282.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-cis-Coumaroylmaslinic acid,1TMS,isomer #1	CC1(C)CCC2(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)C2C1	5136.1	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,1TMS,isomer #2	CC1(C)CCC2(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)C2C1	5191.9	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,1TMS,isomer #3	CC1(C)CCC2(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)C2C1	4983.5	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TMS,isomer #1	CC1(C)CCC2(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)C2C1	4921.5	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TMS,isomer #2	CC1(C)CCC2(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)C2C1	5086.7	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TMS,isomer #3	CC1(C)CCC2(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)C2C1	4953.0	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,3TMS,isomer #1	CC1(C)CCC2(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)C2C1	4880.5	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,1TBDMS,isomer #1	CC1(C)CCC2(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)C2C1	5373.3	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,1TBDMS,isomer #2	CC1(C)CCC2(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)C2C1	5420.4	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,1TBDMS,isomer #3	CC1(C)CCC2(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)C2C1	5232.2	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TBDMS,isomer #1	CC1(C)CCC2(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)C2C1	5357.1	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TBDMS,isomer #2	CC1(C)CCC2(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)C2C1	5523.0	Semi standard non polar	33892256
3-O-cis-Coumaroylmaslinic acid,2TBDMS,isomer #3	CC1(C)CCC2(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)C2C1	5395.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ktb-0309723000-aeafbbe58e6d439cb8ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3303339000-c1e683b82df090fb19dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-cis-Coumaroylmaslinic acid GC-MS ("3-O-cis-Coumaroylmaslinic 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 - 3-O-cis-Coumaroylmaslinic acid 10V, Positive-QTOF	splash10-0lka-0500749000-337a05ce7dccadde439b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 20V, Positive-QTOF	splash10-052b-0700942000-7de6c2d943b656934eb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 40V, Positive-QTOF	splash10-0a6s-1403900000-f9e77fe9054be02f0d6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 10V, Negative-QTOF	splash10-01b9-0400459000-82d0f493b753ab62ff14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 20V, Negative-QTOF	splash10-05i0-0600941000-8302aa08ef6a77b437c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 40V, Negative-QTOF	splash10-004j-1600900000-bf1c92f78e48486b2965	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 10V, Negative-QTOF	splash10-014i-0000109000-502154c9c2dab6e679a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 20V, Negative-QTOF	splash10-014i-0900401000-bee99bb7ec097e72b84d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 40V, Negative-QTOF	splash10-014i-0900000000-2a42c85248c10ec5292e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 10V, Positive-QTOF	splash10-014i-0000329000-d99c5969767868936508	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 20V, Positive-QTOF	splash10-014i-0732923000-c53f966b465aafb12eac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-cis-Coumaroylmaslinic acid 40V, Positive-QTOF	splash10-00kr-1870901000-34645b82d463af024e30	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

FDB013042

KNApSAcK ID

C00054257

Chemspider ID

4475253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316120

PDB ID

Not Available

ChEBI ID

168015

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 3-O-cis-Coumaroylmaslinic acid (HMDB0034539)

MOL for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

3D MOL for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

3D SDF for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

3D-SDF for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

PDB for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

3D PDB for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

SMILES for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

INCHI for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

Structure for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

3D Structure for HMDB0034539 (3-O-cis-Coumaroylmaslinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra