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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:00 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038758

Secondary Accession Numbers

HMDB38758

Metabolite Identification

Common Name

Glypallidifloric acid

Description

Glypallidifloric acid, also known as glypallidiflate, 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 Glypallidifloric acid.

Structure

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


  Mrv0541 01291302102D          

 33 37  0  0  0  0            999 V2000
   -4.0464  -11.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -12.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -13.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0464  -13.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320  -13.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320  -12.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6175  -11.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175  -13.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030  -13.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030  -12.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9030  -10.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175  -11.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886  -11.9036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1886  -11.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741  -10.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741  -12.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404  -11.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404  -11.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2404   -9.4285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4741   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548  -10.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -9.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -8.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -8.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548  -11.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886  -12.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030  -11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320  -11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464  -14.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -13.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754  -13.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
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 12  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  1  0  0  0
 13 28  1  6  0  0  0
 10 29  1  1  0  0  0
  6 30  1  1  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 33  1  1  0  0  0
M  END

HMDB0038758
     RDKit          3D
Glypallidifloric acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.4663   -1.0713   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.0102    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8025    1.6017   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0303    1.6203   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
M  END


  Mrv0541 01291302102D          

 33 37  0  0  0  0            999 V2000
   -4.0464  -11.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -12.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  1  0  0  0
 13 28  1  6  0  0  0
 10 29  1  1  0  0  0
  6 30  1  1  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038758

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21?,22?,23-,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
TTYAJXXKGDEWSY-VXMMCASNSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07381281709488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
6.189253952

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489420328243167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.583288357854447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351292056047227

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.47449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038758
     RDKit          3D
Glypallidifloric acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.4663   -1.0713   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.0102    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -2.4636    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -0.7341    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.0130   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.0173   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.3416   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2522    1.3276   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.4987    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5744    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7785    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.0515   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.4397    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.0482    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.7605    1.1148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3876   -2.1163    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.9614    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.4624    3.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819   -1.6817    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    0.0640    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.5022   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.2943   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9243    2.6064   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.6017   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    1.7050   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.3831   -1.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1475   -0.6909   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.5692    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2465    1.7910    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.5697    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    0.5481    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.1266    1.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0905    0.8181    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.2814   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -1.1886   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -2.0355   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -3.0864    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -2.8198    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -2.4746    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -1.5061    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -2.0851   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.4215   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.2190   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.7864   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.3202   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.9675   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    2.3677   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.4694    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.2304    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.5290    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.3190    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    1.0396    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -2.0582   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -2.6590    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -2.6555    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -2.3451    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452   -0.5003   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    0.9482    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    1.1038   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.4127   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    2.6602    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    3.4746   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.7566    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.9684   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    2.6398   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    2.5091   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.9852   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.6932   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.8255   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.4157   -3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    2.3691    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.5293   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.6203   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -0.1993    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5462    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.1328    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.6093    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.7500    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.7823   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  9 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 28  4  1  0
 26  7  1  0
 26 12  1  0
 22 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.553 -22.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.887 -22.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.887 -24.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.553 -25.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.220 -24.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.220 -22.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.886 -22.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.886 -25.300   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.552 -24.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.552 -22.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.552 -19.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.886 -20.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.219 -22.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.219 -20.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.885 -19.910   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.885 -22.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.449 -22.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.449 -20.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.449 -17.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.885 -18.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.782 -19.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.782 -18.370   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.449 -16.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.885 -16.830   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.782 -15.290   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.885 -15.290   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.782 -21.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.219 -23.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.552 -21.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.220 -21.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.553 -26.840   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.887 -26.070   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.221 -25.300   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   31   32                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   30                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   29                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   27                                             
CONECT   19   20   22   23   24                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23   19   25   26                                                  
CONECT   24   19                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   18                                                            
CONECT   28   13                                                            
CONECT   29   10                                                            
CONECT   30    6                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0038758
HETATM    1  C1  UNL     1       5.466  -1.071  -0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.555  -1.010   0.475  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.663  -2.464   0.999  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.149  -0.734   0.117  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.797  -1.013  -1.335  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.302  -1.017  -1.521  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.712   0.342  -1.093  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.252   1.328  -2.076  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.090   0.499   0.333  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.452  -0.574   1.119  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.862  -0.778   0.898  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.540   0.052  -0.078  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.766   0.440   0.168  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.489   0.048   1.432  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.699  -0.761   1.115  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.388  -2.116   0.541  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.492  -0.961   2.347  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.077  -0.462   3.424  1.00  0.00           O  
HETATM   19  O2  UNL     1      -6.682  -1.682   2.363  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.554   0.064   0.159  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.824   0.502  -1.065  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.559   1.294  -0.754  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.924   2.606  -0.049  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.803   1.602  -1.991  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.296   1.705  -1.797  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.769   0.383  -1.304  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.147  -0.691  -2.329  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.571   0.569   0.598  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.247   1.791   0.088  1.00  0.00           C  
HETATM   30  C28 UNL     1       2.819   0.570   2.095  1.00  0.00           C  
HETATM   31  C29 UNL     1       4.273   0.548   2.447  1.00  0.00           C  
HETATM   32  C30 UNL     1       5.181  -0.127   1.486  1.00  0.00           C  
HETATM   33  O3  UNL     1       6.090   0.818   0.946  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.281  -0.281  -1.482  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.493  -1.189  -0.407  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.233  -2.035  -1.310  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.964  -3.086   0.399  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.705  -2.820   0.906  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.284  -2.475   2.040  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.512  -1.506   0.653  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.119  -2.085  -1.504  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.341  -0.422  -2.056  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.111  -1.219  -2.585  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.899  -1.786  -0.830  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.316   1.320  -2.267  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.828   0.967  -3.074  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.886   2.368  -1.948  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.654   1.469   0.700  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.878  -1.230   1.839  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.443  -1.529   1.421  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.850  -0.319   2.219  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.883   1.040   1.821  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.954  -2.058  -0.477  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.352  -2.659   0.442  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.765  -2.656   1.255  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.812  -2.345   3.124  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.445  -0.500  -0.168  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.886   0.948   0.739  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.498   1.104  -1.674  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.477  -0.413  -1.603  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.005   2.660   0.073  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.648   3.475  -0.718  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.335   2.757   0.869  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.070   0.968  -2.872  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.111   2.640  -2.322  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.138   2.509  -1.054  1.00  0.00           H  
HETATM   67  H34 UNL     1      -0.912   1.985  -2.798  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.774  -1.693  -1.986  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.250  -0.825  -2.391  1.00  0.00           H  
HETATM   70  H37 UNL     1      -0.670  -0.416  -3.270  1.00  0.00           H  
HETATM   71  H38 UNL     1       3.820   2.369   0.882  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.473   2.529  -0.206  1.00  0.00           H  
HETATM   73  H40 UNL     1       4.030   1.620  -0.676  1.00  0.00           H  
HETATM   74  H41 UNL     1       2.316  -0.199   2.660  1.00  0.00           H  
HETATM   75  H42 UNL     1       2.364   1.546   2.447  1.00  0.00           H  
HETATM   76  H43 UNL     1       4.352   0.133   3.498  1.00  0.00           H  
HETATM   77  H44 UNL     1       4.602   1.609   2.590  1.00  0.00           H  
HETATM   78  H45 UNL     1       5.890  -0.750   2.121  1.00  0.00           H  
HETATM   79  H46 UNL     1       6.176   0.782  -0.013  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   32
CONECT    3   37   38   39
CONECT    4    5   28   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   26
CONECT    8   45   46   47
CONECT    9   10   28   48
CONECT   10   11   11   49
CONECT   11   12   50
CONECT   12   13   13   26
CONECT   13   14   22
CONECT   14   15   51   52
CONECT   15   16   17   20
CONECT   16   53   54   55
CONECT   17   18   18   19
CONECT   19   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24
CONECT   23   61   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27
CONECT   27   68   69   70
CONECT   28   29   30
CONECT   29   71   72   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33   78
CONECT   33   79
END

HMDB0038758
     RDKit          3D
Glypallidifloric acid
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.4663   -1.0713   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.0102    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -2.4636    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -0.7341    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.0130   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.0173   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.3416   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2522    1.3276   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.4987    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5744    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7785    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.0515   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.4397    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.0482    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.7605    1.1148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3876   -2.1163    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.9614    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.4624    3.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819   -1.6817    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    0.0640    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.5022   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.2943   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9243    2.6064   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.6017   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    1.7050   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.3831   -1.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1475   -0.6909   -2.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.5692    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2465    1.7910    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.5697    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    0.5481    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.1266    1.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0905    0.8181    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.2814   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -1.1886   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -2.0355   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -3.0864    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -2.8198    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -2.4746    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -1.5061    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -2.0851   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.4215   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.2190   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.7864   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.3202   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.9675   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    2.3677   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.4694    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.2304    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.5290    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.3190    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834    1.0396    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -2.0582   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -2.6590    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -2.6555    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -2.3451    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452   -0.5003   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    0.9482    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979    1.1038   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.4127   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    2.6602    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    3.4746   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.7566    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.9684   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    2.6398   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    2.5091   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.9852   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.6932   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.8255   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.4157   -3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    2.3691    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.5293   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.6203   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -0.1993    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5462    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    0.1328    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.6093    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.7500    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.7823   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  9 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32  2  1  0
 28  4  1  0
 26  7  1  0
 26 12  1  0
 22 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glypallidiflate	Generator
Glypallidiflic acid	Generator
(2S,4AS,6as,6BR,10S,12as)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid

Traditional Name

(2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylic acid

CAS Registry Number

17991-81-0

SMILES

CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21?,22?,23-,26+,27-,28-,29+,30+/m0/s1

InChI Key

TTYAJXXKGDEWSY-VXMMCASNSA-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
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038758)
Cell membrane (HMDB: HMDB0038758)

Cellular substructure

Extracellular (HMDB: HMDB0038758)
Membrane (HMDB: HMDB0038758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038758)

Source

Endogenous

Endogenous (HMDB: HMDB0038758)

Plant

Plant (HMDB: HMDB0038758)

Animal

Animal (HMDB: HMDB0038758)

Exogenous

Food

Food (HMDB: HMDB0038758)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038758)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038758)

Cellular process

Cell signaling (HMDB: HMDB0038758)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038758)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038758)

Nutrient

Nutrient (HMDB: HMDB0038758)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038758)

Emulsifier (HMDB: HMDB0038758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	308 - 312 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0021 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	0.0014 g/L	ALOGPS
logP	6.18	ALOGPS
logP	6.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.47 m³·mol⁻¹	ChemAxon
Polarizability	54.07 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]+	202.528	31661259
DarkChem	[M-H]-	194.641	31661259
DeepCCS	[M-2H]-	245.594	30932474
DeepCCS	[M+Na]+	220.473	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	216.0	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	214.5	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glypallidifloric acid	CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O	3668.8	Standard polar	33892256
Glypallidifloric acid	CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O	3528.9	Standard non polar	33892256
Glypallidifloric acid	CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O	3731.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glypallidifloric acid,1TMS,isomer #1	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3727.9	Semi standard non polar	33892256
Glypallidifloric acid,1TMS,isomer #2	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3638.3	Semi standard non polar	33892256
Glypallidifloric acid,2TMS,isomer #1	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O[Si](C)(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3631.0	Semi standard non polar	33892256
Glypallidifloric acid,1TBDMS,isomer #1	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	3925.4	Semi standard non polar	33892256
Glypallidifloric acid,1TBDMS,isomer #2	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3878.2	Semi standard non polar	33892256
Glypallidifloric acid,2TBDMS,isomer #1	CC1(C)C2CC[C@]3(C)C(C=CC4=C5C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	4069.4	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 - Glypallidifloric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0005900000-3583894b9a40080a0315	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glypallidifloric acid GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1011290000-dceb04f1fbea613f5973	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glypallidifloric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Glypallidifloric acid 10V, Positive-QTOF	splash10-0a4r-0001900000-094dff38da416708581f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 20V, Positive-QTOF	splash10-052u-0017900000-ef0acf4186504ff1df01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 40V, Positive-QTOF	splash10-002s-1229200000-2da28a39112db1e5b9e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 10V, Negative-QTOF	splash10-0udi-0000900000-dc917fcf14c20415f831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 20V, Negative-QTOF	splash10-0pbc-0003900000-5b89c97c004ccb298fd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 40V, Negative-QTOF	splash10-0006-2009800000-bb34970a4b7e8d6426fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 20V, Negative-QTOF	splash10-0udi-0000900000-54601c18d91fb281c7f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 40V, Negative-QTOF	splash10-0udi-0004900000-bb014666448fa0fa278d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 10V, Positive-QTOF	splash10-0a4i-0000900000-e45b892ef95c9cade222	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 20V, Positive-QTOF	splash10-0a4i-0229700000-4a60fef9a4d97cf5fb89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glypallidifloric acid 40V, Positive-QTOF	splash10-01bi-3952000000-c369af699867bf3dddd9	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

FDB018172

KNApSAcK ID

Not Available

Chemspider ID

35014655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752454

PDB ID

Not Available

ChEBI ID

172029

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871021

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 Glypallidifloric acid (HMDB0038758)

MOL for HMDB0038758 (Glypallidifloric acid)

3D MOL for HMDB0038758 (Glypallidifloric acid)

3D SDF for HMDB0038758 (Glypallidifloric acid)

3D-SDF for HMDB0038758 (Glypallidifloric acid)

PDB for HMDB0038758 (Glypallidifloric acid)

3D PDB for HMDB0038758 (Glypallidifloric acid)

SMILES for HMDB0038758 (Glypallidifloric acid)

INCHI for HMDB0038758 (Glypallidifloric acid)

Structure for HMDB0038758 (Glypallidifloric acid)

3D Structure for HMDB0038758 (Glypallidifloric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra