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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:11 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030812

Secondary Accession Numbers

HMDB30812

Metabolite Identification

Common Name

Acerosin

Description

Acerosin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, acerosin is considered to be a flavonoid. Acerosin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Acerosin.

Structure

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


  Mrv0541 05061305312D          

 26 28  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0030812
     RDKit          3D
Acerosin
 42 44  0  0  0  0  0  0  0  0999 V2000
    7.1811    0.2464    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    0.8993    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.4709    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5570    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.9659    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.3281    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.7014    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.7123    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0214    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -2.9575    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2920    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5624    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -2.5396    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.7722   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085   -1.0336   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -0.3488    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.2192   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    1.0048   -1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.4985   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.5137   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    2.8149   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.2760   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.0417   -0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7068   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.0840   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.1441   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8735    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    0.4264    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    0.5437    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0814    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.8024    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.2695    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.2118    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -0.2459    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685   -0.9054    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    0.6842    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.8240   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.2526   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.8066   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.4802   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.2471   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.6325   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061305312D          

 26 28  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030812

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

> <INCHI_KEY>
BTMNGQCCCWTUQH-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.488384836605526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.486253062493958

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.628530043288674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240486038207277

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.3035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acerosin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030812
     RDKit          3D
Acerosin
 42 44  0  0  0  0  0  0  0  0999 V2000
    7.1811    0.2464    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    0.8993    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.4709    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5570    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.9659    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.3281    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.7014    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.7123    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0214    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -2.9575    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2920    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5624    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -2.5396    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.7722   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085   -1.0336   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -0.3488    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.2192   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    1.0048   -1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.4985   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.5137   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    2.8149   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.2760   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.0417   -0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7068   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.0840   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.1441   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8735    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    0.4264    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    0.5437    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0814    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.8024    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.2695    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.2118    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -0.2459    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685   -0.9054    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    0.6842    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.8240   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.2526   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.8066   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.4802   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.2471   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.6325   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    8    9                                                       
CONECT    7   10   12                                                       
CONECT    8    4    6   12                                                  
CONECT    9    6   11   19                                                  
CONECT   10    7   13   20                                                  
CONECT   11    5    9   23                                                  
CONECT   12    7    8   26                                                  
CONECT   13   10   14   16                                                  
CONECT   14   13   17   21                                                  
CONECT   15   17   18   22                                                  
CONECT   16   13   18   26                                                  
CONECT   17   14   15   24                                                  
CONECT   18   15   16   25                                                  
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   11                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0030812
HETATM    1  C1  UNL     1       7.181   0.246   0.794  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.163   0.899   0.058  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.834   0.471   0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.461  -0.557   1.020  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.146  -0.966   1.146  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.161  -0.328   0.429  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.754  -0.701   0.509  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.259  -1.712   1.294  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.094  -2.021   1.328  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.473  -2.958   2.069  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.957  -1.292   0.552  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.309  -1.562   0.553  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.912  -2.540   1.291  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.133  -0.772  -0.268  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.508  -1.034  -0.279  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.324  -0.349   0.656  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.570   0.219  -1.025  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.381   1.005  -1.840  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.230   0.499  -1.036  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.710   1.514  -1.820  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.624   2.815  -1.247  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.411  -0.276  -0.228  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.122  -0.042  -0.209  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.509   0.707  -0.403  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.818   1.084  -0.503  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.180   2.144  -1.353  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.047  -0.873   0.761  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.182   0.426   0.365  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.159   0.544   1.869  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.199  -1.081   1.598  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.904  -1.802   1.825  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.956  -2.270   1.893  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.630  -3.212   1.918  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.712  -0.246   1.586  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.269  -0.905   0.866  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.518   0.684   0.288  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.371   0.824  -1.854  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.621   3.253  -1.337  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.896   2.807  -0.168  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.369   3.480  -1.742  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.759   1.247  -0.996  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.473   2.633  -1.895  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   34   35   36
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   38   39   40
CONECT   22   23
CONECT   24   25   25   41
CONECT   25   26
CONECT   26   42
END

HMDB0030812
     RDKit          3D
Acerosin
 42 44  0  0  0  0  0  0  0  0999 V2000
    7.1811    0.2464    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634    0.8993    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.4709    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5570    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.9659    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.3281    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.7014    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.7123    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.0214    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -2.9575    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2920    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5624    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -2.5396    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.7722   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085   -1.0336   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -0.3488    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.2192   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    1.0048   -1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.4985   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.5137   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    2.8149   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.2760   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.0417   -0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.7068   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.0840   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.1441   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8735    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    0.4264    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    0.5437    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -1.0814    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -1.8024    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.2695    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.2118    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -0.2459    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685   -0.9054    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    0.6842    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    0.8240   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    3.2526   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.8066   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.4802   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.2471   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.6325   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,3'-Trihydroxy-6,8,4'-trimethoxyflavone	ChEBI
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.3148

Monoisotopic Molecular Weight

360.084517488

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

Traditional Name

acerosin

CAS Registry Number

15835-74-2

SMILES

COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

InChI Key

BTMNGQCCCWTUQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:2382 )
trimethoxyflavone (CHEBI:2382 )
flavones (C09982 )
Flavones and Flavonols (LMPK12111473 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030812)
Cell membrane (HMDB: HMDB0030812)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030812)

Source

Endogenous

Endogenous (HMDB: HMDB0030812)

Plant

Plant (HMDB: HMDB0030812)

Exogenous

Food

Food (HMDB: HMDB0030812)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0030812)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	239 - 241 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	56.1 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	0.075 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	183.302	31661259
DarkChem	[M-H]-	186.869	31661259
DeepCCS	[M+H]+	180.032	30932474
DeepCCS	[M-H]-	177.674	30932474
DeepCCS	[M-2H]-	211.758	30932474
DeepCCS	[M+Na]+	186.986	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.31 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8993 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2235.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	560.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	590.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	952.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1356.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	473.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	435.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	123.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acerosin	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	5409.9	Standard polar	33892256
Acerosin	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3370.5	Standard non polar	33892256
Acerosin	COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	3392.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acerosin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	3423.0	Semi standard non polar	33892256
Acerosin,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	3407.7	Semi standard non polar	33892256
Acerosin,1TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	3412.0	Semi standard non polar	33892256
Acerosin,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	3303.8	Semi standard non polar	33892256
Acerosin,2TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	3291.5	Semi standard non polar	33892256
Acerosin,2TMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	3335.7	Semi standard non polar	33892256
Acerosin,3TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	3226.0	Semi standard non polar	33892256
Acerosin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3632.6	Semi standard non polar	33892256
Acerosin,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	3633.3	Semi standard non polar	33892256
Acerosin,1TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	3629.9	Semi standard non polar	33892256
Acerosin,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3772.8	Semi standard non polar	33892256
Acerosin,2TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3750.1	Semi standard non polar	33892256
Acerosin,2TBDMS,isomer #3	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	3783.1	Semi standard non polar	33892256
Acerosin,3TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3877.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acerosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-0319000000-8ee1f78603a1d7ea0644	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acerosin GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1021190000-da86b7c39113f92c753d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acerosin 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 - Acerosin 10V, Positive-QTOF	splash10-03di-0009000000-5637e7acf70840779881	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 20V, Positive-QTOF	splash10-03di-0009000000-4edc9c652e08904376c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 40V, Positive-QTOF	splash10-00xr-3798000000-86dbbc7c8a028d3662fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 10V, Negative-QTOF	splash10-0a4i-0009000000-6b97991c47f6da239b8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 20V, Negative-QTOF	splash10-0a4l-0009000000-0039e6cb00709a0dbd6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 40V, Negative-QTOF	splash10-0229-0196000000-26348a4cb07389fa55d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 10V, Positive-QTOF	splash10-03di-0009000000-1c8c4a2b4efd0f2d032d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 20V, Positive-QTOF	splash10-03di-0009000000-6ab3e7c3a52a09d619e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 40V, Positive-QTOF	splash10-014i-0029000000-4a97d1d60e54a2ccd3b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 10V, Negative-QTOF	splash10-0a4i-0009000000-d442391e53f6220e2ea3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 20V, Negative-QTOF	splash10-0006-0009000000-ada8326de9b6bd844b52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acerosin 40V, Negative-QTOF	splash10-0a4i-0249000000-cdb3ef43e4889c84e451	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

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177696

PDB ID

Not Available

ChEBI ID

2382

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822971

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 Acerosin (HMDB0030812)

MOL for HMDB0030812 (Acerosin)

3D MOL for HMDB0030812 (Acerosin)

3D SDF for HMDB0030812 (Acerosin)

3D-SDF for HMDB0030812 (Acerosin)

PDB for HMDB0030812 (Acerosin)

3D PDB for HMDB0030812 (Acerosin)

SMILES for HMDB0030812 (Acerosin)

INCHI for HMDB0030812 (Acerosin)

Structure for HMDB0030812 (Acerosin)

3D Structure for HMDB0030812 (Acerosin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra