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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:24 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031009

Secondary Accession Numbers

HMDB31009

Metabolite Identification

Common Name

Adipostatin A

Description

Adipostatin A, also known as cardol or PDR, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Adipostatin A is found, on average, in the highest concentration within a few different foods, such as ryes (Secale cereale), hard wheats (Triticum durum), and common wheats (Triticum aestivum) and in a lower concentration in barleys (Hordeum vulgare). Adipostatin A has also been detected, but not quantified in, several different foods, such as soy beans (Glycine max), rice (Oryza sativa), tartary buckwheats (Fagopyrum tataricum), breakfast cereal, and millets (Panicum miliaceum). This could make adipostatin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Adipostatin A.

Structure

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

HMDB0031009
     RDKit          3D
Adipostatin A
 59 59  0  0  0  0  0  0  0  0999 V2000
    4.3556    3.1975    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1206    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3126    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.1923    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.7458    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.8957    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.5018   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.7128   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.3952    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.6524   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -2.8122   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -2.0459   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5813   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.0747   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.0649   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.6010   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -0.0021    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.7156    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.0483    2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    2.0428    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.6633    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    4.0103    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.9573   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.6583    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.8042    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.7950    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5796    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.5853    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    1.9832    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.8484    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.3309    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    0.5837   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.2242    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.1572    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.4857   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.5188    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.9173   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.4269   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.2612   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4307   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6920    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.6836    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.9686    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.5214   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -3.9176   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -2.7175   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.2086   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.4622   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.3841   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -0.0813   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4396   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    1.1056   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.1115   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    0.4442   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.0507    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.0362    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6021    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    4.4769    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    2.4400   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
M  END


  Mrv0541 02241219052D          

 23 23  0  0  0  0            999 V2000
    8.1698   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -7.4967    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031009

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

> <INCHI_KEY>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.262198806431954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
8.103497872

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.475

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031009
     RDKit          3D
Adipostatin A
 59 59  0  0  0  0  0  0  0  0999 V2000
    4.3556    3.1975    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1206    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3126    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.1923    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.7458    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.8957    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.5018   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.7128   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.3952    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.6524   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -2.8122   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -2.0459   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5813   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.0747   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.0649   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.6010   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -0.0021    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.7156    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.0483    2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    2.0428    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.6633    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    4.0103    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.9573   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.6583    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.8042    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.7950    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5796    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.5853    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    1.9832    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.8484    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.3309    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    0.5837   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.2242    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.1572    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.4857   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.5188    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.9173   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.4269   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.2612   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4307   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6920    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.6836    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.9686    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.5214   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -3.9176   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -2.7175   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.2086   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.4622   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.3841   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -0.0813   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4396   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    1.1056   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.1115   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    0.4442   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.0507    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.0362    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6021    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    4.4769    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    2.4400   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  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      15.250 -16.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.917 -15.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.583 -16.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.249 -15.534   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.916 -16.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.582 -15.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.248 -16.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.915 -15.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.581 -16.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.247 -15.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.914 -16.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.580 -15.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.754 -16.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.087 -15.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.421 -16.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.755 -15.534   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.089 -16.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.422 -15.534   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.756 -16.304   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.422 -13.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.089 -13.224   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.089 -11.684   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.755 -13.994   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0031009
HETATM    1  C1  UNL     1       4.356   3.198   2.645  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.773   2.121   1.720  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.923   1.313   1.229  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.529   0.192   0.293  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.594  -0.746   1.010  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.137  -1.896   0.179  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.393  -1.502  -1.064  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.155  -0.713  -0.810  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.123  -1.395   0.015  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.436  -2.652  -0.475  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.092  -2.812  -1.762  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.311  -2.046  -2.110  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.093  -0.581  -2.236  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.413   0.075  -2.604  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.468  -0.065  -1.554  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.068   0.601  -0.285  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.419  -0.002   0.757  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.081   0.716   1.906  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.427   0.048   2.921  1.00  0.00           O  
HETATM   20  C19 UNL     1      -3.381   2.043   2.038  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.030   2.663   1.007  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.350   4.010   1.108  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.364   1.957  -0.127  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.884   2.658   3.459  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.046   3.804   2.030  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.495   3.795   3.037  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.256   2.580   0.854  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.033   1.585   2.313  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.594   1.983   0.655  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.487   0.848   2.071  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.469  -0.331   0.019  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.113   0.584  -0.652  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.713  -0.224   1.435  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.152  -1.157   1.877  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.041  -2.486  -0.100  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.461  -2.519   0.800  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.016  -0.917  -1.772  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.105  -2.427  -1.603  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.389   0.261  -0.302  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.741  -0.431  -1.794  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.633  -0.692   0.364  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.623  -1.684   1.039  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.203  -2.969   0.335  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.299  -3.521  -0.371  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.403  -3.918  -1.913  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.332  -2.718  -2.635  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.086  -2.209  -1.296  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.804  -2.462  -3.046  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.441  -0.384  -3.158  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.601  -0.081  -1.422  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.742  -0.440  -3.546  1.00  0.00           H  
HETATM   52  H29 UNL     1      -3.189   1.106  -2.879  1.00  0.00           H  
HETATM   53  H30 UNL     1      -4.730  -1.112  -1.332  1.00  0.00           H  
HETATM   54  H31 UNL     1      -5.402   0.444  -1.940  1.00  0.00           H  
HETATM   55  H32 UNL     1      -3.168  -1.051   0.695  1.00  0.00           H  
HETATM   56  H33 UNL     1      -1.412   0.036   2.899  1.00  0.00           H  
HETATM   57  H34 UNL     1      -3.116   2.602   2.935  1.00  0.00           H  
HETATM   58  H35 UNL     1      -4.826   4.477   0.358  1.00  0.00           H  
HETATM   59  H36 UNL     1      -4.878   2.440  -0.949  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   17   23
CONECT   17   18   55
CONECT   18   19   20   20
CONECT   19   56
CONECT   20   21   57
CONECT   21   22   23   23
CONECT   22   58
CONECT   23   59
END

HMDB0031009
     RDKit          3D
Adipostatin A
 59 59  0  0  0  0  0  0  0  0999 V2000
    4.3556    3.1975    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1206    1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3126    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.1923    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.7458    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.8957    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.5018   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.7128   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.3952    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.6524   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -2.8122   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -2.0459   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.5813   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.0747   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.0649   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.6010   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -0.0021    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.7156    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.0483    2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    2.0428    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.6633    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    4.0103    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.9573   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.6583    3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.8042    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.7950    3.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.5796    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.5853    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    1.9832    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.8484    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.3309    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    0.5837   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.2242    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.1572    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.4857   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.5188    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.9173   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.4269   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.2612   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.4307   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.6920    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.6836    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.9686    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.5214   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -3.9176   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -2.7175   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.2086   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.4622   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.3841   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -0.0813   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.4396   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    1.1056   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.1115   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    0.4442   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.0507    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.0362    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6021    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    4.4769    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    2.4400   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-N-Pentadecylresorcinol	ChEBI
5-Pentadecylresorcinol	ChEBI
PDR	ChEBI
Cardol	Kegg
5-Pentadecyl-1,3-benzenediol	HMDB
5-Pentadecyl-resorcinol	HMDB
5-Pentadecylbenzene-1,3-diol	HMDB
Adipostatin a	ChEBI

Chemical Formula

C₂₁H₃₆O₂

Average Molecular Weight

320.5093

Monoisotopic Molecular Weight

320.271530396

IUPAC Name

5-pentadecylbenzene-1,3-diol

Traditional Name

cardol

CAS Registry Number

3158-56-3

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

InChI Key

KVVSCMOUFCNCGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

5-alkylresorcinol (CHEBI:2120 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031009)

Cellular substructure

Membrane (HMDB: HMDB0031009)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031009)

Source

Endogenous

Endogenous (HMDB: HMDB0031009)

Plant

Plant (HMDB: HMDB0031009)
Poaceae (HMDB: HMDB0031009)

Exogenous

Food

Food (HMDB: HMDB0031009)

Cereal and cereal product

Cereal

Cereal product

Breakfast cereal (FooDB: FOOD00270)
Whole grain cereal products (HMDB: HMDB0031009)
Flour (FooDB: FOOD00799)
Bulgur (FooDB: FOOD00741)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Nut

Cashew nut (FooDB: FOOD00011)

Fruit

Tropical fruit

Mango (FooDB: FOOD00106)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Ginkgo nuts (FooDB: FOOD00367)
Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95.5 - 96 °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	0.00038 g/L	ALOGPS
logP	8.18	ALOGPS
logP	8.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	99.48 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.264	31661259
DarkChem	[M-H]-	186.515	31661259
DeepCCS	[M+H]+	188.325	30932474
DeepCCS	[M-H]-	185.944	30932474
DeepCCS	[M-2H]-	218.977	30932474
DeepCCS	[M+Na]+	194.668	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adipostatin A	CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3630.5	Standard polar	33892256
Adipostatin A	CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	2757.2	Standard non polar	33892256
Adipostatin A	CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	2827.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adipostatin A,1TMS,isomer #1	CCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2751.4	Semi standard non polar	33892256
Adipostatin A,2TMS,isomer #1	CCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2698.7	Semi standard non polar	33892256
Adipostatin A,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2998.9	Semi standard non polar	33892256
Adipostatin A,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3175.4	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 - Adipostatin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-7940000000-7322618d679b7a0eb236	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adipostatin A GC-MS (2 TMS) - 70eV, Positive	splash10-006t-9522300000-16bb864d729a6e4d99ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adipostatin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adipostatin A 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 - Adipostatin A 10V, Positive-QTOF	splash10-00di-0119000000-3ba8c4123cd4a06af3f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 20V, Positive-QTOF	splash10-05fr-4943000000-fb76544b48dfc3e06a8c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 40V, Positive-QTOF	splash10-052f-9730000000-a5f8429fd68846a36dc3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 10V, Negative-QTOF	splash10-014i-0009000000-ccd816e6527bd31a5969	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 20V, Negative-QTOF	splash10-014i-0019000000-adfc3560b213593fba3d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 40V, Negative-QTOF	splash10-0fbd-4593000000-07b7af1734da0163ac8b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 10V, Positive-QTOF	splash10-00di-0019000000-b9f26011eadbcc20b5ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 20V, Positive-QTOF	splash10-00di-8629000000-43ef5c0fd418054e06ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 40V, Positive-QTOF	splash10-052f-9200000000-b73e8ae5877366131e43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 10V, Negative-QTOF	splash10-014i-0009000000-a90d3a3bae4a1d75273f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 20V, Negative-QTOF	splash10-014i-0009000000-94ae12de6747dfec1cb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adipostatin A 40V, Negative-QTOF	splash10-00dr-3931000000-891f12a7b658700943bd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adipostatin_A

METLIN ID

Not Available

PubChem Compound

76617

PDB ID

Not Available

ChEBI ID

2120

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Adipostatin A (HMDB0031009)

MOL for HMDB0031009 (Adipostatin A)

3D MOL for HMDB0031009 (Adipostatin A)

3D SDF for HMDB0031009 (Adipostatin A)

3D-SDF for HMDB0031009 (Adipostatin A)

PDB for HMDB0031009 (Adipostatin A)

3D PDB for HMDB0031009 (Adipostatin A)

SMILES for HMDB0031009 (Adipostatin A)

INCHI for HMDB0031009 (Adipostatin A)

Structure for HMDB0031009 (Adipostatin A)

3D Structure for HMDB0031009 (Adipostatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra