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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:53:17 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038564

Secondary Accession Numbers

HMDB38564

Metabolite Identification

Common Name

3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone

Description

3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone.

Structure

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

  Mrv0541 02241215392D          

 41 42  0  0  0  0            999 V2000
   -3.6868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    2.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -2.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0038564
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone
 93 94  0  0  0  0  0  0  0  0999 V2000
    4.5693   -0.1334   -4.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1574   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.5292   -3.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.1677   -2.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.4238   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8355   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    3.0398   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2219   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    5.1179   -1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    4.4634    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1975   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.7837   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8343    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.4239   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.0333   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5331    1.3609    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    1.1670    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9355    1.3449    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    0.0027    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.9626    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.2811    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    0.7162    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.4127    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.8678    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -1.8743    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3582   -2.5975    0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -3.2356    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -4.1795    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -3.5077    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682   -2.5006    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -2.5822    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -2.7676   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4997    0.5187   -5.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    1.6971   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.7021   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    3.5676   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.9410   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9154   -3.8088   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 40 93  1  0
M  END

  Mrv0541 02241215392D          

 41 42  0  0  0  0            999 V2000
   -3.6868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9194    3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    2.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4629   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391   -2.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038564

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N2O6/c1-23(2)16-14-12-10-8-6-7-9-11-13-15-17-30(39)40-22-25(35-24(3)36)20-27(37)26-18-19-29-31(32(26)34)28(38)21-33(4,5)41-29/h18-19,23,25H,6-17,20-22,34H2,1-5H3,(H,35,36)

> <INCHI_KEY>
PTECXARPZZIJIP-UHFFFAOYSA-N

> <FORMULA>
C33H52N2O6

> <MOLECULAR_WEIGHT>
572.7758

> <EXACT_MASS>
572.382537406

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.29383171236289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 14-methylpentadecanoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.302335973999999

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23549428952445

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97240158113221

> <JCHEM_PKA_STRONGEST_BASIC>
0.47243933569550556

> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999

> <JCHEM_REFRACTIVITY>
162.22890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 14-methylpentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038564
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone
 93 94  0  0  0  0  0  0  0  0999 V2000
    4.5693   -0.1334   -4.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1574   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.5292   -3.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.1677   -2.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.4238   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8355   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    3.0398   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2219   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    5.1179   -1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    4.4634    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1975   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.7837   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8343    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.4239   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.0333   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108    0.0593   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331    1.3609    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    1.1670    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8401    0.4714   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396    0.3046    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2303   -0.5019    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -1.8852    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6669   -2.6936    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -2.5940    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.3449    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    0.0027    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8828   -0.2811    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    0.7162    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.4127    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.8678    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -1.8743    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3582   -2.5975    0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -3.2356    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4682   -2.5006    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -2.5822    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9424   -1.1776    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4866    1.6971   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.7021   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    3.5676   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.9410   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    5.5482    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    3.8550    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    4.8524   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    4.3850    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.7089   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    2.5685   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2224    1.9325    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1657   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -0.1841    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.1482   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.4172   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -0.5659   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.6078    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.8828   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    2.0830    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.1650    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.5612    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -0.5269   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662    1.0686   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8210   -0.2759   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7108    1.2782    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -0.0225    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2905   -0.6274    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187   -1.8555    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1276   -3.6906    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -2.9178    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2454   -2.1468    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5058   -2.2232    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5138   -3.6615    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -2.5052   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    2.1751    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.4427    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    1.7434    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    1.1943    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -2.9445    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -3.0273    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -3.5330    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -4.5107    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   -3.0517    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2633   -1.5635    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -3.2768    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -2.6979   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969   -2.1046   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -3.8088   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8 10  1  0
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 41 31  1  0
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 40 92  1  0
 40 93  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  N   UNK     0      -6.882   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -8.331   0.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.331   2.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.882   3.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.171   4.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.489   6.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.331   5.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.316   6.809   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.635   4.635   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.780   3.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.229   2.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.229   0.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.780   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.780  -1.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.331  -2.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.331  -4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.882  -4.781   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.722  -3.911   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.577   2.462   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.229  -2.317   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -9.780  -4.926   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -11.518  -5.939   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.112  -6.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.387  -4.347   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.649  -4.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.344  -4.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.040  -4.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.882  -4.056   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.577  -4.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.273  -4.056   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.115  -4.635   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.811  -3.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.506  -4.635   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.652  -3.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.956  -4.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.261  -3.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.419  -4.635   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.419  -6.084   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.112  -4.781   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.808  -4.056   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.808  -2.607   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    7                                                       
CONECT    6    7                                                            
CONECT    7    5    6    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   37                                                       
CONECT   19    4                                                            
CONECT   20   14                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   40                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   18   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   25   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0038564
HETATM    1  C1  UNL     1       4.569  -0.133  -4.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.474   0.157  -3.223  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.424  -0.529  -3.335  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.580   1.168  -2.214  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.490   1.424  -1.303  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.938   2.835  -1.534  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.877   3.040  -0.625  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.154   4.222  -0.576  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.486   5.118  -1.386  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.970   4.463   0.371  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.263   4.198  -0.361  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.374   2.784  -0.877  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.314   1.834   0.290  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.415   0.424  -0.112  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.571  -0.033  -0.878  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.911   0.059  -0.304  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.533   1.361   0.000  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.927   1.167   0.592  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.840   0.471  -0.347  1.00  0.00           C  
HETATM   20  C16 UNL     1      -9.240   0.305   0.241  1.00  0.00           C  
HETATM   21  C17 UNL     1      -9.230  -0.502   1.512  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.674  -1.885   1.237  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.667  -2.694   2.518  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.464  -2.594   0.170  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.936   1.345   0.149  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.457   0.003   0.406  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.651  -0.963   0.450  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.883  -0.281   0.618  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.834   0.716   0.582  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.164   0.413   0.784  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.613  -0.868   1.028  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.659  -1.874   1.066  1.00  0.00           C  
HETATM   33  C28 UNL     1       5.329  -1.561   0.862  1.00  0.00           C  
HETATM   34  N2  UNL     1       4.358  -2.597   0.905  1.00  0.00           N  
HETATM   35  C29 UNL     1       7.111  -3.236   1.323  1.00  0.00           C  
HETATM   36  O5  UNL     1       6.309  -4.180   1.194  1.00  0.00           O  
HETATM   37  C30 UNL     1       8.531  -3.508   1.739  1.00  0.00           C  
HETATM   38  C31 UNL     1       9.468  -2.501   1.100  1.00  0.00           C  
HETATM   39  C32 UNL     1      10.831  -2.582   1.701  1.00  0.00           C  
HETATM   40  C33 UNL     1       9.555  -2.768  -0.398  1.00  0.00           C  
HETATM   41  O6  UNL     1       8.942  -1.178   1.232  1.00  0.00           O  
HETATM   42  H1  UNL     1       5.527  -0.011  -3.666  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.523  -1.196  -4.520  1.00  0.00           H  
HETATM   44  H3  UNL     1       4.500   0.519  -5.074  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.487   1.697  -2.185  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.680   0.702  -1.520  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.752   3.568  -1.312  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.633   2.941  -2.592  1.00  0.00           H  
HETATM   49  H8  UNL     1      -0.934   5.548   0.644  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.919   3.855   1.268  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.303   4.852  -1.281  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.154   4.385   0.272  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.373   2.709  -1.356  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.571   2.569  -1.622  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.924   2.190   1.112  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.222   1.932   0.722  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.429   0.166  -0.633  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.320  -0.184   0.867  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.417  -1.148  -1.133  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.520   0.417  -1.928  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.594  -0.566  -0.988  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.911  -0.608   0.630  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.692   1.883  -1.006  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.972   2.083   0.586  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.267   2.165   0.903  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.870   0.561   1.530  1.00  0.00           H  
HETATM   67  H26 UNL     1      -7.495  -0.527  -0.652  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.966   1.069  -1.263  1.00  0.00           H  
HETATM   69  H28 UNL     1      -9.821  -0.276  -0.515  1.00  0.00           H  
HETATM   70  H29 UNL     1      -9.711   1.278   0.378  1.00  0.00           H  
HETATM   71  H30 UNL     1      -8.707  -0.022   2.342  1.00  0.00           H  
HETATM   72  H31 UNL     1     -10.291  -0.627   1.812  1.00  0.00           H  
HETATM   73  H32 UNL     1      -7.619  -1.855   0.889  1.00  0.00           H  
HETATM   74  H33 UNL     1      -9.128  -3.691   2.297  1.00  0.00           H  
HETATM   75  H34 UNL     1      -7.642  -2.918   2.880  1.00  0.00           H  
HETATM   76  H35 UNL     1      -9.245  -2.147   3.289  1.00  0.00           H  
HETATM   77  H36 UNL     1     -10.506  -2.223   0.138  1.00  0.00           H  
HETATM   78  H37 UNL     1      -9.514  -3.661   0.431  1.00  0.00           H  
HETATM   79  H38 UNL     1      -9.018  -2.505  -0.832  1.00  0.00           H  
HETATM   80  H39 UNL     1       3.581   2.175   0.433  1.00  0.00           H  
HETATM   81  H40 UNL     1       2.001   1.443   0.779  1.00  0.00           H  
HETATM   82  H41 UNL     1       5.564   1.743   0.397  1.00  0.00           H  
HETATM   83  H42 UNL     1       7.940   1.194   0.759  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.842  -2.944   0.078  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.164  -3.027   1.835  1.00  0.00           H  
HETATM   86  H45 UNL     1       8.634  -3.533   2.832  1.00  0.00           H  
HETATM   87  H46 UNL     1       8.801  -4.511   1.353  1.00  0.00           H  
HETATM   88  H47 UNL     1      10.708  -3.052   2.720  1.00  0.00           H  
HETATM   89  H48 UNL     1      11.263  -1.564   1.772  1.00  0.00           H  
HETATM   90  H49 UNL     1      11.454  -3.277   1.122  1.00  0.00           H  
HETATM   91  H50 UNL     1       8.561  -2.698  -0.879  1.00  0.00           H  
HETATM   92  H51 UNL     1      10.297  -2.105  -0.876  1.00  0.00           H  
HETATM   93  H52 UNL     1       9.915  -3.809  -0.560  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5   45
CONECT    5    6   25   46
CONECT    6    7   47   48
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   24   73
CONECT   23   74   75   76
CONECT   24   77   78   79
CONECT   25   26   80   81
CONECT   26   27   27   28
CONECT   28   29   29   33
CONECT   29   30   82
CONECT   30   31   31   83
CONECT   31   32   41
CONECT   32   33   33   35
CONECT   33   34
CONECT   34   84   85
CONECT   35   36   36   37
CONECT   37   38   86   87
CONECT   38   39   40   41
CONECT   39   88   89   90
CONECT   40   91   92   93
END

HMDB0038564
     RDKit          3D
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone
 93 94  0  0  0  0  0  0  0  0999 V2000
    4.5693   -0.1334   -4.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1574   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.5292   -3.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.1677   -2.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.4238   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8355   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    3.0398   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    4.2219   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    5.1179   -1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    4.4634    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1975   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.7837   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.8343    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.4239   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.0333   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108    0.0593   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331    1.3609    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    1.1670    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8401    0.4714   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396    0.3046    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2303   -0.5019    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -1.8852    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6669   -2.6936    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -2.5940    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.3449    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    0.0027    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.9626    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.2811    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    0.7162    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.4127    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.8678    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -1.8743    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -1.5609    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.5975    0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -3.2356    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -4.1795    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -3.5077    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682   -2.5006    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -2.5822    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -2.7676   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424   -1.1776    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -0.0108   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -1.1964   -4.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.5187   -5.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    1.6971   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.7021   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    3.5676   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.9410   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    5.5482    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    3.8550    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    4.8524   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    4.3850    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.7089   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    2.5685   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1899    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.9325    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1657   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -0.1841    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.1482   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.4172   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -0.5659   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.6078    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    1.8828   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    2.0830    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    2.1650    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.5612    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -0.5269   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662    1.0686   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8210   -0.2759   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7108    1.2782    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -0.0225    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2905   -0.6274    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187   -1.8555    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1276   -3.6906    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -2.9178    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2454   -2.1468    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5058   -2.2232    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5138   -3.6615    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182   -2.5052   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    2.1751    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.4427    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    1.7434    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    1.1943    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -2.9445    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -3.0273    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -3.5330    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -4.5107    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   -3.0517    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2633   -1.5635    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -3.2768    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -2.6979   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969   -2.1046   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -3.8088   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  8 10  1  0
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  1 43  1  0
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 40 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((4-Hydroxybenzylidene)amino)-1,3-dihydro-2H-indol-2-one	HMDB
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-[(14-methylpentadecanoyl)oxy]-4-oxobutan-2-yl]ethanimidate	Generator

Chemical Formula

C₃₃H₅₂N₂O₆

Average Molecular Weight

572.7758

Monoisotopic Molecular Weight

572.382537406

IUPAC Name

4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 14-methylpentadecanoate

Traditional Name

4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl 14-methylpentadecanoate

CAS Registry Number

136762-45-3

SMILES

CC(C)CCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O

InChI Identifier

InChI=1S/C33H52N2O6/c1-23(2)16-14-12-10-8-6-7-9-11-13-15-17-30(39)40-22-25(35-24(3)36)20-27(37)26-18-19-29-31(32(26)34)28(38)21-33(4,5)41-29/h18-19,23,25H,6-17,20-22,34H2,1-5H3,(H,35,36)

InChI Key

PTECXARPZZIJIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Acetamide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038564)
Cell membrane (HMDB: HMDB0038564)

Source

Exogenous

Exogenous (HMDB: HMDB0038564)

Food

Food (HMDB: HMDB0038564)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038564)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7213 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	0.00014 g/L	ALOGPS
logP	6.41	ALOGPS
logP	7.3	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.79 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	162.23 m³·mol⁻¹	ChemAxon
Polarizability	69.29 Å³	ChemAxon
Number of Rings	2	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]+	235.144	31661259
DarkChem	[M-H]-	241.622	31661259
DeepCCS	[M+H]+	248.762	30932474
DeepCCS	[M-H]-	246.389	30932474
DeepCCS	[M-2H]-	279.273	30932474
DeepCCS	[M+Na]+	255.232	30932474
AllCCS	[M+H]+	239.0	32859911
AllCCS	[M+H-H2O]+	238.1	32859911
AllCCS	[M+NH4]+	239.8	32859911
AllCCS	[M+Na]+	240.0	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	230.5	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4758.1	Standard polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4210.0	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone	CC(C)CCCCCCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O	4376.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	4438.8	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C	4098.5	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	4307.9	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C	4093.8	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	4393.6	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C)[Si](C)(C)C	4120.0	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	4281.1	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C	4058.4	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,3TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4307.5	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,3TMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4102.9	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	4667.5	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TBDMS,isomer #1	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C	4255.5	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TBDMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	4535.6	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,1TBDMS,isomer #2	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)[Si](C)(C)C(C)(C)C	4256.3	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TBDMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4856.4	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TBDMS,isomer #1	CC(=O)N(C(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4410.8	Standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4705.4	Semi standard non polar	33892256
3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone,2TBDMS,isomer #2	CC(=O)NC(COC(=O)CCCCCCCCCCCCC(C)C)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4389.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-7492010000-ad1ae7949b8a7aa607de	2017-09-01	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 - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 10V, Positive-QTOF	splash10-0avr-0021090000-30eba3a32695f0351647	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 20V, Positive-QTOF	splash10-014i-1192020000-9cf1ddee82d59f1726d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 40V, Positive-QTOF	splash10-0900-6890300000-f948b7e92fcdc7629253	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 10V, Negative-QTOF	splash10-00dr-0082090000-13851c2da239667b80b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 20V, Negative-QTOF	splash10-052r-2091030000-e02627034850f376e5f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 40V, Negative-QTOF	splash10-0a4i-7090000000-4dc5bff74ae9c3f8c169	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 10V, Negative-QTOF	splash10-00di-1032090000-333a0f244ddfa88e1494	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 20V, Negative-QTOF	splash10-0ab9-3092010000-b8e9bd93299928cf12de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 40V, Negative-QTOF	splash10-00su-7390000000-a153f64a3993025ca78f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 10V, Positive-QTOF	splash10-01b9-0039060000-20def54fe6c7a8a3067e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 20V, Positive-QTOF	splash10-01di-0195030000-557ae6807b8e4744cefe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 40V, Positive-QTOF	splash10-066v-2594000000-4149253f8e14b75733bb	2021-09-23	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

FDB017951

KNApSAcK ID

C00055096

Chemspider ID

35014602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101420967

PDB ID

Not Available

ChEBI ID

176119

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869411

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 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone (HMDB0038564)

MOL for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

3D MOL for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

3D SDF for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

3D-SDF for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

PDB for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

3D PDB for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

SMILES for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

INCHI for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

Structure for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

3D Structure for HMDB0038564 (3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra