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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:08 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032835

Secondary Accession Numbers

HMDB32835

Metabolite Identification

Common Name

22-Angeloylbarringtogenol C

Description

22-Angeloylbarringtogenol C 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 22-Angeloylbarringtogenol C.

Structure

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

  Mrv0541 05061306442D          

 41 45  0  0  0  0            999 V2000
    0.3141    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -2.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    1.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  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
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0032835
     RDKit          3D
22-Angeloylbarringtogenol C
 97101  0  0  0  0  0  0  0  0999 V2000
    6.8485    1.2768   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.9706   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.6453   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    2.3673    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    0.5993   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -0.0223   -1.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.2581    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.7478    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.8702    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -2.4185    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.9580    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -4.1719    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -3.4657    2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.4681    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -1.1489    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8416   -0.3452    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7996    1.0718   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    1.2546   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    2.5990   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    1.5578   -2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.8150   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    2.0440   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    1.6011   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.6570   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.4832    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.1308   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.6394   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.2637   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.7741   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.9225   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.0927    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    0.7393    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.4010    2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    0.1962   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7494    1.6425    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2302   -1.5930    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -2.4075    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8232   -0.2808   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.7267   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5942    1.4564    3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
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 36 91  1  0
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 37 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
M  END

  Mrv0541 05061306442D          

 41 45  0  0  0  0            999 V2000
    0.3141    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5074   -1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7793   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032835

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-

> <INCHI_KEY>
UBLRZFCEDOUFPK-JMIUGGIZSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.8155

> <EXACT_MASS>
572.407689524

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82111001901774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.954688631333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441696917635035

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63027163336671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351214649564594

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
161.75030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032835
     RDKit          3D
22-Angeloylbarringtogenol C
 97101  0  0  0  0  0  0  0  0999 V2000
    6.8485    1.2768   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.9706   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.6453   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    2.3673    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    0.5993   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -0.0223   -1.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8693   -0.7478    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.8702    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -2.4185    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 95  1  0
 40 96  1  0
 41 97  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.586   2.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.586   1.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.747   0.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.081   1.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.415   0.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.415  -0.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.081  -1.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.747  -2.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.747  -0.939   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.586  -1.709   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.920  -0.939   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.814  -2.149   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.859  -1.598   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.254  -0.169   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.920   0.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.254   1.371   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.587   0.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.254   2.911   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.587   3.681   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.081  -3.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.415  -4.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.748  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.748  -1.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.224  -0.244   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   5.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.920   3.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.643   5.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.082  -0.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.416  -1.709   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.416  -3.249   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.749  -4.019   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.359  -5.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.082  -4.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.805  -5.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.921   1.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.255   0.601   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.921   2.911   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.589   1.371   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.255  -0.939   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.589   2.911   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.455  -3.115   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    9   20   41                                             
CONECT    8    9                                                            
CONECT    9    3    7    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15    2   11   14   16                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   35                                                       
CONECT   18   16   19   26                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23    6   22   24   28                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    1   18   25   27                                             
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   30   32   34                                             
CONECT   34   33                                                            
CONECT   35   17   36   37                                                  
CONECT   36   35   38   39                                                  
CONECT   37   35                                                            
CONECT   38   36   40                                                       
CONECT   39   36                                                            
CONECT   40   38                                                            
CONECT   41    7                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0032835
HETATM    1  C1  UNL     1       6.848   1.277  -3.059  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.137   1.971  -1.789  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.502   1.645  -0.671  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.816   2.367   0.603  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.497   0.599  -0.632  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.212  -0.022  -1.680  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.839   0.258   0.515  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.869  -0.748   0.567  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.201  -1.870   1.500  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.411  -2.418   1.053  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.159  -2.958   1.349  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.702  -4.172   0.624  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.689  -3.466   2.719  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.941  -2.468   0.597  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.530  -1.149   1.216  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.118  -0.802   0.854  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.853  -1.346   1.579  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.302  -1.105   1.352  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.497  -0.536  -0.063  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.911  -0.352  -0.432  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.343  -1.603  -1.224  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.842  -0.345   0.787  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.287  -0.471   0.372  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.646   0.314  -0.832  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.800   1.072  -0.510  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.625   1.255  -1.338  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.834   2.599  -0.630  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.002   1.558  -2.801  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.212   0.815  -1.316  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.359   2.044  -1.018  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.920   1.601  -1.263  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.592   0.657  -0.151  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.608   1.483   1.130  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.176   0.131  -0.296  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.031  -0.639  -1.614  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.792   1.264  -0.327  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.202   0.774  -0.281  1.00  0.00           C  
HETATM   38  O5  UNL     1       3.022   1.923  -0.170  1.00  0.00           O  
HETATM   39  C34 UNL     1       2.524  -0.093   0.892  1.00  0.00           C  
HETATM   40  C35 UNL     1       2.775   0.739   2.153  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.636   1.401   2.574  1.00  0.00           O  
HETATM   42  H1  UNL     1       7.117   0.196  -3.012  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.807   1.441  -3.402  1.00  0.00           H  
HETATM   44  H3  UNL     1       7.491   1.753  -3.857  1.00  0.00           H  
HETATM   45  H4  UNL     1       7.868   2.762  -1.715  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.033   3.128   0.756  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.833   2.770   0.571  1.00  0.00           H  
HETATM   48  H7  UNL     1       6.749   1.643   1.452  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.771  -1.163  -0.455  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.230  -1.593   2.556  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.351  -2.407   0.048  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.907  -4.936   0.636  1.00  0.00           H  
HETATM   53  H12 UNL     1       4.588  -4.535   1.146  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.935  -3.917  -0.431  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.300  -4.341   3.028  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.820  -2.632   3.438  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.619  -3.716   2.703  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.190  -2.426  -0.461  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.159  -3.247   0.740  1.00  0.00           H  
HETATM   60  H19 UNL     1       1.599  -1.339   2.329  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.599  -2.013   2.397  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.769  -0.473   2.114  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.783  -2.120   1.349  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.021  -1.330  -0.717  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.870  -2.333  -0.577  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.883  -1.352  -2.140  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.426  -2.167  -1.576  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.614  -1.226   1.424  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.750   0.541   1.403  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.887  -0.169   1.282  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.573  -1.531   0.199  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.005  -0.348  -1.676  1.00  0.00           H  
HETATM   73  H32 UNL     1      -7.921   1.137   0.461  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.543   2.577   0.415  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.936   2.780  -0.668  1.00  0.00           H  
HETATM   76  H35 UNL     1      -5.382   3.433  -1.205  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.040   1.876  -2.850  1.00  0.00           H  
HETATM   78  H37 UNL     1      -5.267   2.251  -3.208  1.00  0.00           H  
HETATM   79  H38 UNL     1      -5.938   0.586  -3.366  1.00  0.00           H  
HETATM   80  H39 UNL     1      -3.878   0.503  -2.352  1.00  0.00           H  
HETATM   81  H40 UNL     1      -3.537   2.471  -0.038  1.00  0.00           H  
HETATM   82  H41 UNL     1      -3.570   2.767  -1.856  1.00  0.00           H  
HETATM   83  H42 UNL     1      -1.274   2.495  -1.153  1.00  0.00           H  
HETATM   84  H43 UNL     1      -1.912   1.181  -2.271  1.00  0.00           H  
HETATM   85  H44 UNL     1      -0.993   1.074   1.931  1.00  0.00           H  
HETATM   86  H45 UNL     1      -1.263   2.530   0.896  1.00  0.00           H  
HETATM   87  H46 UNL     1      -2.622   1.610   1.552  1.00  0.00           H  
HETATM   88  H47 UNL     1       0.823  -0.281  -2.216  1.00  0.00           H  
HETATM   89  H48 UNL     1       0.114  -1.727  -1.413  1.00  0.00           H  
HETATM   90  H49 UNL     1      -0.916  -0.579  -2.251  1.00  0.00           H  
HETATM   91  H50 UNL     1       0.660   1.995   0.488  1.00  0.00           H  
HETATM   92  H51 UNL     1       0.659   1.797  -1.299  1.00  0.00           H  
HETATM   93  H52 UNL     1       2.504   0.226  -1.196  1.00  0.00           H  
HETATM   94  H53 UNL     1       3.199   2.311  -1.053  1.00  0.00           H  
HETATM   95  H54 UNL     1       3.635   1.421   2.013  1.00  0.00           H  
HETATM   96  H55 UNL     1       3.035   0.009   2.951  1.00  0.00           H  
HETATM   97  H56 UNL     1       1.594   1.456   3.552  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   45
CONECT    3    4    5
CONECT    4   46   47   48
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   39   49
CONECT    9   10   11   50
CONECT   10   51
CONECT   11   12   13   14
CONECT   12   52   53   54
CONECT   13   55   56   57
CONECT   14   15   58   59
CONECT   15   16   39   60
CONECT   16   17   17   34
CONECT   17   18   61
CONECT   18   19   62   63
CONECT   19   20   32   64
CONECT   20   21   22   29
CONECT   21   65   66   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   26   72
CONECT   25   73
CONECT   26   27   28   29
CONECT   27   74   75   76
CONECT   28   77   78   79
CONECT   29   30   80
CONECT   30   31   81   82
CONECT   31   32   83   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   36
CONECT   35   88   89   90
CONECT   36   37   91   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40
CONECT   40   41   95   96
CONECT   41   97
END

HMDB0032835
     RDKit          3D
22-Angeloylbarringtogenol C
 97101  0  0  0  0  0  0  0  0999 V2000
    6.8485    1.2768   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.9706   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    1.6453   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164    2.3673    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    0.5993   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -0.0223   -1.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.2581    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.7478    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.8702    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -2.4185    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.9580    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -4.1719    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -3.4657    2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -2.4681    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -1.1489    1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8021    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -1.3461    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.1052    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.5361   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.3515   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -1.6033   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -0.3452    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871   -0.4709    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.3138   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7996    1.0718   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    1.2546   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    2.5990   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    1.5578   -2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.8150   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    2.0440   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    1.6011   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.6570   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.4832    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.1308   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.6394   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.2637   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.7741   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.9225   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.0927    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    0.7393    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.4010    2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    0.1962   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    1.4409   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    1.7527   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    2.7624   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    3.1284    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.7702    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    1.6425    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.1628   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -1.5930    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -2.4075    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -4.9361    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -4.5351    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -3.9167   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -4.3409    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -2.6322    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.7160    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.4257   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.2468    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -1.3394    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -2.0133    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -0.4733    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.1201    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.3300   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -2.3335   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -1.3520   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.1671   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -1.2261    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    0.5407    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868   -0.1685    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728   -1.5309    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.3477   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9206    1.1367    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    2.5766    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    2.7798   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    3.4334   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    1.8758   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    2.2510   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    0.5861   -3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.5026   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.4714   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    2.7666   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.4949   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.1810   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    1.0740    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    2.5303    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.6096    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.2808   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.7267   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.5789   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.9953    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.7967   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.2257   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.3109   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.4211    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.0091    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    1.4564    3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,10-Trihydroxy-4a-(hydroxymethyl)-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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₃₅H₅₆O₆

Average Molecular Weight

572.8155

Monoisotopic Molecular Weight

572.407689524

IUPAC Name

3,5,10-trihydroxy-4a-(hydroxymethyl)-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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

200492-43-9

SMILES

C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO

InChI Identifier

InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-

InChI Key

UBLRZFCEDOUFPK-JMIUGGIZSA-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
Hydroxysteroid
16-oxosteroid
Oxosteroid
7-hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032835)

Source

Endogenous

Endogenous (HMDB: HMDB0032835)

Plant

Plant (HMDB: HMDB0032835)

Animal

Animal (HMDB: HMDB0032835)

Exogenous

Food

Food (HMDB: HMDB0032835)

Tea

Exogenous (HMDB: HMDB0032835)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032835)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032835)

Lipid metabolism pathway (HMDB: HMDB0032835)

Cellular process

Cell signaling (HMDB: HMDB0032835)

Biochemical process

Lipid transport (HMDB: HMDB0032835)

Role

Biological role

Energy source (HMDB: HMDB0032835)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 234 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0025 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	5.67	ALOGPS
logP	4.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.75 m³·mol⁻¹	ChemAxon
Polarizability	66.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	232.728	31661259
DarkChem	[M-H]-	222.015	31661259
DeepCCS	[M-2H]-	270.787	30932474
DeepCCS	[M+Na]+	246.209	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	238.7	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	224.0	32859911
AllCCS	[M+Na-2H]-	227.6	32859911
AllCCS	[M+HCOO]-	231.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22-Angeloylbarringtogenol C	C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO	3272.6	Standard polar	33892256
22-Angeloylbarringtogenol C	C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO	3970.6	Standard non polar	33892256
22-Angeloylbarringtogenol C	C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO	4593.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22-Angeloylbarringtogenol C,1TMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4578.1	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TMS,isomer #2	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4524.6	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TMS,isomer #3	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4524.7	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TMS,isomer #4	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4553.7	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4511.5	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #2	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4490.1	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #3	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4554.0	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #4	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4420.6	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #5	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4482.6	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TMS,isomer #6	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4468.9	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,3TMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO	4385.8	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,3TMS,isomer #2	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C	4430.9	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,3TMS,isomer #3	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4430.1	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,3TMS,isomer #4	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4379.6	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,4TMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C	4315.5	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TBDMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4801.2	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TBDMS,isomer #2	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4743.7	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TBDMS,isomer #3	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	4739.9	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,1TBDMS,isomer #4	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	4770.8	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #1	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO	4954.1	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #2	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	4926.5	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #3	C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	4977.6	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #4	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO	4862.2	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #5	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C	4917.3	Semi standard non polar	33892256
22-Angeloylbarringtogenol C,2TBDMS,isomer #6	C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO[Si](C)(C)C(C)(C)C	4895.4	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 - 22-Angeloylbarringtogenol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-6018890000-2c61b24d2a7df595e017	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (1 TMS) - 70eV, Positive	splash10-00ai-7014139000-85a97d4bb9b53d6e7367	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS ("22-Angeloylbarringtogenol C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22-Angeloylbarringtogenol C GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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 - 22-Angeloylbarringtogenol C 10V, Positive-QTOF	splash10-0a4r-1000290000-51a4b9642b0dd9d7a96b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 20V, Positive-QTOF	splash10-0a4r-6000490000-e7ece1c3931ac4fe012d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 40V, Positive-QTOF	splash10-0pc0-9000400000-f452edbeb96c27782b82	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 10V, Negative-QTOF	splash10-00di-1000090000-476714d62ea1cc142328	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 20V, Negative-QTOF	splash10-00di-3000390000-b9cff75f22a486dd5836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 40V, Negative-QTOF	splash10-0aba-9000500000-d9f6f8fa7486363b1205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 10V, Positive-QTOF	splash10-00di-0000290000-8ee9fe530fdf6a9edf98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 20V, Positive-QTOF	splash10-0ac0-0520950000-01e491eecfac7116678d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 40V, Positive-QTOF	splash10-0kg9-3913100000-245caa65c432c6f0497e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 10V, Negative-QTOF	splash10-00di-1000090000-a7bceccd939edeb0196d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 20V, Negative-QTOF	splash10-0a4j-5000910000-2596154902bcf27bd966	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Angeloylbarringtogenol C 40V, Negative-QTOF	splash10-0pb9-9000110000-8aa965e6a1416b000dc1	2021-09-25	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

FDB010812

KNApSAcK ID

Not Available

Chemspider ID

35013501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751328

PDB ID

Not Available

ChEBI ID

172746

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1831991

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 22-Angeloylbarringtogenol C (HMDB0032835)

MOL for HMDB0032835 (22-Angeloylbarringtogenol C)

3D MOL for HMDB0032835 (22-Angeloylbarringtogenol C)

3D SDF for HMDB0032835 (22-Angeloylbarringtogenol C)

3D-SDF for HMDB0032835 (22-Angeloylbarringtogenol C)

PDB for HMDB0032835 (22-Angeloylbarringtogenol C)

3D PDB for HMDB0032835 (22-Angeloylbarringtogenol C)

SMILES for HMDB0032835 (22-Angeloylbarringtogenol C)

INCHI for HMDB0032835 (22-Angeloylbarringtogenol C)

Structure for HMDB0032835 (22-Angeloylbarringtogenol C)

3D Structure for HMDB0032835 (22-Angeloylbarringtogenol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra