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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:48:40 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034036

Secondary Accession Numbers

HMDB34036

Metabolite Identification

Common Name

Pitheduloside I

Description

Pitheduloside I 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 Pitheduloside I.

Structure

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


  Mrv0541 02241208232D          

 35 39  0  0  0  0            999 V2000
   -2.2222   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8942    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6952   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    2.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0034036
     RDKit          3D
Pitheduloside I
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.0175    2.4634    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.4089    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8855   -0.6117    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.3204    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8272    0.8443   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    1.5634   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.9263    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.3840   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3162    0.7820   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.5433   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2988   -3.0789   -0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.8670   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.7980   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.2514   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4834   -1.0682    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.0954    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.1124    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.1479   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.7551   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.4081    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    2.9372    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7867    2.1203    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.6438    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.0990   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6771   -2.4414   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.4186   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3772    1.4332   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3385    1.5321    2.0057 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 16 17  1  0
 16 18  1  0
 16 19  1  0
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 20 21  1  0
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 24 25  1  0
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 27 28  1  0
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 29 30  1  0
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 29 33  1  0
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 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
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  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
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 26 76  1  0
 27 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
M  END


  Mrv0541 02241208232D          

 35 39  0  0  0  0            999 V2000
   -2.2222   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5892   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034036

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)

> <INCHI_KEY>
CFKXWTNHIJAFNL-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.82139908202129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-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>
4.91

> <JCHEM_LOGP>
4.133211299333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.3833543385886

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.515748571729507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351238143138587

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-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

$$$$

HMDB0034036
     RDKit          3D
Pitheduloside I
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.0175    2.4634    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.4089    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    1.9987    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.1409    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    0.4365    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0558    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.1765    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.1809    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.8522    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.6117    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.3204    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.8690    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -1.6256    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.3075    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.1058    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.8443   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    1.5634   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.9263    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.3840   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    1.4307   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    0.7820   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.5433   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.6829   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -0.5162   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.2515   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.8861   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -2.0488   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -3.0789   -0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.8670   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.7980   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.2514   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -1.8924   -1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.0682    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.0954    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.1124    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.1479   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.7551   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.4081    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    2.9372    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.3471    3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    2.3143    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.1203    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.6438    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.0990   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.5874    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    0.7291    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.8880    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.9522    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.0544    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.5920    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    0.7139    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -2.0569   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.7246    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -1.9549    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -2.4414   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.4186   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    0.8531    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.0613   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    1.4332   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    2.6164   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.5257    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    2.6823    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    1.5321    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.1570   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    2.2261   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    2.0098    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.6001   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.5560   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -2.6463   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -1.8908   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -1.4270   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    1.2792   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.3152   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.3230   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -2.0904   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -2.6395   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.4728    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -3.8524   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -2.4790   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.9900    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -1.1761    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.1348   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278    0.5452    1.8157 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.148  -0.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.809  -1.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.809   0.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.038  -3.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.472  -3.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.809  -3.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.148  -3.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.910  -5.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.632   3.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.632   1.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.298   0.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.038   1.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.472   0.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.472  -0.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.038  -1.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.038  -0.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.064   3.964   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.403   3.205   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.403   1.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.064   0.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.705   0.016   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.395  -1.420   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.064  -0.714   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.632  -1.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.298  -0.714   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.298  -2.254   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.755   0.971   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.378  -5.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.572  -1.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.572  -3.106   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.755  -3.821   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.141   5.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.142   5.199   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.731   3.980   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.833  -2.048   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2                                                            
CONECT    4    5   15                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8   28   30                                             
CONECT    8    7                                                            
CONECT    9   10   17                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15    4   14   16   25                                             
CONECT   16   15                                                            
CONECT   17    9   18   32   33                                             
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   10   19   21   23                                             
CONECT   21   20   22   27                                                  
CONECT   22   21                                                            
CONECT   23   20   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   11   15   24   26                                             
CONECT   26   25                                                            
CONECT   27   21                                                            
CONECT   28    7                                                            
CONECT   29    1   30                                                       
CONECT   30    7   29   31                                                  
CONECT   31   30                                                            
CONECT   32   17                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   23                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034036
HETATM    1  C1  UNL     1       5.018   2.463   0.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.778   1.409   1.107  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.244   1.999   2.448  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.300   1.141   1.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.755   0.436   0.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.332   0.056   0.244  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.695   0.176   1.355  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.715  -0.181   1.611  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.421  -0.852   0.484  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.885  -0.612   0.639  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.221  -0.320   2.092  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.725  -1.869   0.348  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.185  -1.626   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.747  -0.308   0.196  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.671   0.106   1.196  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.827   0.844  -0.024  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.261   1.563  -1.326  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.929   1.926   1.029  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.432   0.384  -0.321  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.434   1.431  -0.597  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.316   0.782  -1.411  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.850  -0.543  -0.879  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.230  -1.683  -1.843  1.00  0.00           C  
HETATM   24  C23 UNL     1       0.654  -0.516  -0.928  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.998   0.251  -2.223  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.299  -1.886  -1.101  1.00  0.00           C  
HETATM   27  C26 UNL     1       2.573  -2.049  -0.312  1.00  0.00           C  
HETATM   28  O2  UNL     1       3.299  -3.079  -0.960  1.00  0.00           O  
HETATM   29  C27 UNL     1       3.471  -0.867  -0.246  1.00  0.00           C  
HETATM   30  C28 UNL     1       4.276  -0.798  -1.487  1.00  0.00           C  
HETATM   31  O3  UNL     1       4.381   0.251  -2.201  1.00  0.00           O  
HETATM   32  O4  UNL     1       4.983  -1.892  -1.963  1.00  0.00           O  
HETATM   33  C29 UNL     1       4.483  -1.068   0.881  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.450   0.095   0.841  1.00  0.00           C  
HETATM   35  O5  UNL     1       6.406  -0.112   1.838  1.00  0.00           O  
HETATM   36  H1  UNL     1       5.716   2.148  -0.724  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.042   2.755  -0.370  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.446   3.408   0.492  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.630   2.937   2.563  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.972   1.347   3.289  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.288   2.314   2.417  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.787   2.120   1.339  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.196   0.644   2.233  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.929   1.099  -0.795  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.186   0.587   2.270  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.178   0.729   2.017  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.663  -0.888   2.499  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.265  -1.952   0.619  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.656  -1.054   2.717  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.289  -0.592   2.341  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.133   0.714   2.395  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.557  -2.057  -0.750  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.426  -2.725   0.949  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.513  -1.955   1.517  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.677  -2.441  -0.141  1.00  0.00           H  
HETATM   56  H21 UNL     1      -6.436  -0.419  -0.701  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.220   0.853   0.874  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.838   1.061  -2.203  1.00  0.00           H  
HETATM   59  H24 UNL     1      -6.377   1.433  -1.397  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.982   2.616  -1.304  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.026   2.526   1.131  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.730   2.682   0.751  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.338   1.532   2.006  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.586  -0.157  -1.309  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.835   2.226  -1.308  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.056   2.010   0.253  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.775   0.600  -2.423  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.563   1.556  -1.519  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.338  -2.646  -1.305  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.398  -1.891  -2.583  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.065  -1.427  -2.508  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.344   1.279  -2.019  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.142   0.315  -2.910  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.779  -0.323  -2.799  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.518  -2.090  -2.161  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.589  -2.640  -0.736  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.367  -2.473   0.715  1.00  0.00           H  
HETATM   78  H43 UNL     1       2.709  -3.852  -1.149  1.00  0.00           H  
HETATM   79  H44 UNL     1       5.563  -2.479  -1.379  1.00  0.00           H  
HETATM   80  H45 UNL     1       5.082  -1.990   0.709  1.00  0.00           H  
HETATM   81  H46 UNL     1       3.999  -1.176   1.848  1.00  0.00           H  
HETATM   82  H47 UNL     1       5.965   0.135  -0.127  1.00  0.00           H  
HETATM   83  H48 UNL     1       7.128   0.545   1.816  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   34
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   29   44
CONECT    6    7    7   24
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   22   48
CONECT   10   11   12   19
CONECT   11   49   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   18   19
CONECT   17   58   59   60
CONECT   18   61   62   63
CONECT   19   20   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   26
CONECT   25   72   73   74
CONECT   26   27   75   76
CONECT   27   28   29   77
CONECT   28   78
CONECT   29   30   33
CONECT   30   31   31   32
CONECT   32   79
CONECT   33   34   80   81
CONECT   34   35   82
CONECT   35   83
END

HMDB0034036
     RDKit          3D
Pitheduloside I
 83 87  0  0  0  0  0  0  0  0999 V2000
    5.0175    2.4634    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.4089    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    1.9987    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.1409    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    0.4365    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0558    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.1765    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.1809    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.8522    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.6117    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.3204    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.8690    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -1.6256    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.3075    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.1058    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.8443   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    1.5634   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.9263    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.3840   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    1.4307   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    0.7820   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.5433   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.6829   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -0.5162   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.2515   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.8861   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -2.0488   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -3.0789   -0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.8670   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.7980   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    0.2514   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -1.8924   -1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.0682    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.0954    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -0.1124    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.1479   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    2.7551   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.4081    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    2.9372    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.3471    3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    2.3143    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.1203    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.6438    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.0990   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.5874    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    0.7291    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.8880    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.9522    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.0544    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.5920    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    0.7139    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -2.0569   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.7246    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127   -1.9549    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -2.4414   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.4186   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    0.8531    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.0613   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    1.4332   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    2.6164   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.5257    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    2.6823    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    1.5321    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -0.1570   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    2.2261   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    2.0098    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.6001   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.5560   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -2.6463   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -1.8908   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -1.4270   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    1.2792   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.3152   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.3230   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -2.0904   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -2.6395   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.4728    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -3.8524   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -2.4790   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.9900    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -1.1761    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.1348   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278    0.5452    1.8157 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 29  5  1  0
 24  6  1  0
 22  9  1  0
 19 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,10-Trihydroxy-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	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

3,5,10-trihydroxy-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

3,5,10-trihydroxy-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

200127-56-6

SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)

InChI Key

CFKXWTNHIJAFNL-UHFFFAOYSA-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
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 - 224 °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	0.0091 g/L	ALOGPS
logP	4.91	ALOGPS
logP	4.13	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.66 m³·mol⁻¹	ChemAxon
Polarizability	56.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	211.328	31661259
DarkChem	[M-H]-	201.004	31661259
DeepCCS	[M+H]+	221.799	30932474
DeepCCS	[M-H]-	219.441	30932474
DeepCCS	[M-2H]-	252.325	30932474
DeepCCS	[M+Na]+	227.892	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.5	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.8	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	219.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pitheduloside I	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O	3237.1	Standard polar	33892256
Pitheduloside I	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O	3566.8	Standard non polar	33892256
Pitheduloside I	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O	4159.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pitheduloside I,1TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O	4141.9	Semi standard non polar	33892256
Pitheduloside I,1TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O)CC1O	4129.9	Semi standard non polar	33892256
Pitheduloside I,1TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O[Si](C)(C)C	4140.7	Semi standard non polar	33892256
Pitheduloside I,1TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C)CC1O	4034.9	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O)CC1O	4106.5	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C)CC1O	4026.9	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O[Si](C)(C)C	4139.6	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O[Si](C)(C)C)CC1O	4034.9	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O)CC1O[Si](C)(C)C	4124.2	Semi standard non polar	33892256
Pitheduloside I,2TMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	4034.7	Semi standard non polar	33892256
Pitheduloside I,3TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O[Si](C)(C)C)CC1O	3953.2	Semi standard non polar	33892256
Pitheduloside I,3TMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O)CC1O[Si](C)(C)C	4035.9	Semi standard non polar	33892256
Pitheduloside I,3TMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3968.0	Semi standard non polar	33892256
Pitheduloside I,3TMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3967.2	Semi standard non polar	33892256
Pitheduloside I,4TMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C	3905.1	Semi standard non polar	33892256
Pitheduloside I,1TBDMS,isomer #1	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O	4367.8	Semi standard non polar	33892256
Pitheduloside I,1TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C(=O)O)CC1O	4355.0	Semi standard non polar	33892256
Pitheduloside I,1TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4365.4	Semi standard non polar	33892256
Pitheduloside I,1TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4279.6	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #1	CC1(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)C2(C(=O)O)CC1O	4540.2	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #2	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4478.7	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4568.4	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4491.6	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #5	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4556.4	Semi standard non polar	33892256
Pitheduloside I,2TBDMS,isomer #6	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4485.8	Semi standard non polar	33892256
Pitheduloside I,3TBDMS,isomer #1	CC1(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)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O	4600.9	Semi standard non polar	33892256
Pitheduloside I,3TBDMS,isomer #2	CC1(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)C2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C	4674.5	Semi standard non polar	33892256
Pitheduloside I,3TBDMS,isomer #3	CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4606.9	Semi standard non polar	33892256
Pitheduloside I,3TBDMS,isomer #4	CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4607.7	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 - Pitheduloside I GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1012900000-d574b59f3d6c47977387	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3001139000-df1c42b3d6e2c449a8ee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pitheduloside I GC-MS ("Pitheduloside I,2TMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Pitheduloside I 10V, Positive-QTOF	splash10-0fk9-0000900000-3740959a50b92602132d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 20V, Positive-QTOF	splash10-0umi-0001900000-519f50d5e65b9032af1e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 40V, Positive-QTOF	splash10-0ftb-0047900000-b1f7ab67dc2dac0354f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 10V, Negative-QTOF	splash10-00kr-0000900000-eec380184bba0f26cc19	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 20V, Negative-QTOF	splash10-004i-0000900000-6e9839eb4b6b1f7a921a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 40V, Negative-QTOF	splash10-004i-1000900000-986fa5a27ba9a07ace5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 10V, Negative-QTOF	splash10-002u-0000900000-0a2b736adc2874421f45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 20V, Negative-QTOF	splash10-004u-0000900000-7ae4286043c0c3d83027	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 40V, Negative-QTOF	splash10-004i-0000900000-e6f44e55920f8d92bed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 10V, Positive-QTOF	splash10-000i-0000900000-1fc567d53f467b41402d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 20V, Positive-QTOF	splash10-053j-0829100000-8cb192c2c7b3c05f4f31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside I 40V, Positive-QTOF	splash10-00xr-1719000000-b9b137dcbaafd0ecf3a5	2021-09-22	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

FDB012276

KNApSAcK ID

C00057219

Chemspider ID

35013691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305892

PDB ID

Not Available

ChEBI ID

168196

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 Pitheduloside I (HMDB0034036)

MOL for HMDB0034036 (Pitheduloside I)

3D MOL for HMDB0034036 (Pitheduloside I)

3D SDF for HMDB0034036 (Pitheduloside I)

3D-SDF for HMDB0034036 (Pitheduloside I)

PDB for HMDB0034036 (Pitheduloside I)

3D PDB for HMDB0034036 (Pitheduloside I)

SMILES for HMDB0034036 (Pitheduloside I)

INCHI for HMDB0034036 (Pitheduloside I)

Structure for HMDB0034036 (Pitheduloside I)

3D Structure for HMDB0034036 (Pitheduloside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra