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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:54:57 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040387

Secondary Accession Numbers

HMDB40387

Metabolite Identification

Common Name

Acrimarine I

Description

Acrimarine I belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Acrimarine I has been detected, but not quantified in, citrus. This could make acrimarine I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acrimarine I.

Structure

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


  Mrv0541 05061311482D          

 42 47  0  0  0  0            999 V2000
   -2.3044    3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0647    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2546    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
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 41 24  1  0  0  0  0
 41 26  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0040387
     RDKit          3D
Acrimarine I
 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.2865    1.0351   -3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.5612   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1573    3.4071   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    3.8761   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    4.7772   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.4097    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.4272    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
M  END


  Mrv0541 05061311482D          

 42 47  0  0  0  0            999 V2000
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    1.4459    6.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    5.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  2  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 27 22  1  0  0  0  0
 29 19  2  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 31 19  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33 20  2  0  0  0  0
 33 27  1  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 13  1  0  0  0  0
 35  5  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 23  1  0  0  0  0
 37 26  2  0  0  0  0
 38 31  2  0  0  0  0
 39 32  1  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 41 24  1  0  0  0  0
 41 26  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040387

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H31NO7/c1-17(2)14-22(21-15-18-10-11-26(37)41-24(18)16-25(21)40-6)27-32(39)28-30(20-12-13-34(3,4)42-33(20)27)35(5)29-19(31(28)38)8-7-9-23(29)36/h7-16,22,36,39H,1-6H3

> <INCHI_KEY>
GSUYTELQWICLMF-UHFFFAOYSA-N

> <FORMULA>
C34H31NO7

> <MOLECULAR_WEIGHT>
565.6124

> <EXACT_MASS>
565.210052351

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.65924545693139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,11-dihydroxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.868280238999999

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.989017104124276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097517928949038

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2353882009105535

> <JCHEM_POLAR_SURFACE_AREA>
105.53000000000002

> <JCHEM_REFRACTIVITY>
163.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11-dihydroxy-12-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040387
     RDKit          3D
Acrimarine I
 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.2865    1.0351   -3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.5612   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.9933   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    1.9774   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.4800   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    3.4071   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    3.8761   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    4.7772   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.4097    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.4272    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.9646    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    1.0011    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.4555    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.6402    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.9411    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -3.0355    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -4.3514    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.9630    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -0.3108    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.0049   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.6993   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2875    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.9729    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    0.6570    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    1.4016    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.9529    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.5694    2.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.2672    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    3.2912    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.6334    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    2.9479    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    1.8908    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.2634    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.5536    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    0.5514    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.3291   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.3153   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.1582   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.5029   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -4.0334   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -2.1686   -3.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.9760   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    2.1217   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.9217   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    0.4731   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    2.4254   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    3.7757    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    2.0247    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.6087    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.6897    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -2.0104   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -4.2086   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -4.9923    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.8802    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.3747    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.5548    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -3.9793    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.2583    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    3.7963    3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    4.4508    3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    3.2232    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    1.5049    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.4184    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -1.4474   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.0806   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.0757   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.6151   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -4.2081   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -4.3587   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -4.5199   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -3.0990   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.3562   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.8913   -3.0809 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 21 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 13  3  1  0
 24 19  1  0
 34 28  1  0
 11  5  2  0
 42 20  1  0
 35 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 36 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  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      -4.302   7.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.366   5.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.817  -0.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.191   1.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.195  -1.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.358   8.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.228   2.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.732  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.699   8.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.203   9.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.846   4.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.683   6.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.854   5.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.187   8.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.715   1.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.179   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.830   6.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   4.844   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.219  -0.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.179   9.210   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.838   7.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.195  10.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.326   3.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.195   2.807   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.211   0.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.691   1.352   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.707   3.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.187   3.971   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.830   2.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.846   0.479   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.699   0.188   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       4.715  -2.140   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.699  12.411   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.211   4.553   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.691   5.427   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.350   7.173   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.683  10.665   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.342   1.934   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   40                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   23                                                       
CONECT   10   11   18                                                       
CONECT   11   10   26                                                       
CONECT   12   13   20                                                       
CONECT   13   12   34                                                       
CONECT   14   17   22                                                       
CONECT   15   18   21                                                       
CONECT   16   24   25                                                       
CONECT   17    1    2   14                                                  
CONECT   18   10   15   24                                                  
CONECT   19    8   29   31                                                  
CONECT   20   12   30   33                                                  
CONECT   21   15   22   25                                                  
CONECT   22   14   21   27                                                  
CONECT   23    9   29   36                                                  
CONECT   24   16   18   41                                                  
CONECT   25   16   21   40                                                  
CONECT   26   11   37   41                                                  
CONECT   27   22   32   33                                                  
CONECT   28   30   31   32                                                  
CONECT   29   19   23   35                                                  
CONECT   30   20   28   35                                                  
CONECT   31   19   28   38                                                  
CONECT   32   27   28   39                                                  
CONECT   33   20   27   42                                                  
CONECT   34    3    4   13   42                                             
CONECT   35    5   29   30                                                  
CONECT   36   23                                                            
CONECT   37   26                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40    6   25                                                       
CONECT   41   24   26                                                       
CONECT   42   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0040387
HETATM    1  C1  UNL     1      -1.287   1.035  -3.186  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.495   0.561  -1.890  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.471   0.993  -1.038  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.323   1.977  -1.490  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.347   2.480  -0.687  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.157   3.407  -1.101  1.00  0.00           O  
HETATM    7  C5  UNL     1      -6.118   3.876  -0.344  1.00  0.00           C  
HETATM    8  O3  UNL     1      -6.896   4.777  -0.761  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.315   3.410   0.926  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.484   2.427   1.411  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.480   1.965   0.564  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.634   1.001   0.988  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.587   0.455   0.229  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.734  -0.640   0.750  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.079  -1.941   0.176  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.042  -3.036   0.895  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.390  -4.351   0.315  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.643  -2.963   2.320  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.296  -0.311   0.667  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.512  -1.005  -0.236  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.888  -0.699  -0.352  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.461   0.288   0.441  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.633   0.973   1.332  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.268   0.657   1.427  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.435   1.402   2.350  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.158   1.953   2.107  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.387   2.569   2.907  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.486   2.267   2.025  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.969   3.291   2.797  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.293   3.633   2.691  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.100   2.948   1.818  1.00  0.00           C  
HETATM   32  C27 UNL     1       5.613   1.891   1.018  1.00  0.00           C  
HETATM   33  O6  UNL     1       6.492   1.263   0.161  1.00  0.00           O  
HETATM   34  C28 UNL     1       4.288   1.554   1.135  1.00  0.00           C  
HETATM   35  N1  UNL     1       3.773   0.551   0.346  1.00  0.00           N  
HETATM   36  C29 UNL     1       4.725  -0.329  -0.269  1.00  0.00           C  
HETATM   37  C30 UNL     1       2.619  -1.315  -1.428  1.00  0.00           C  
HETATM   38  C31 UNL     1       1.990  -2.158  -2.257  1.00  0.00           C  
HETATM   39  C32 UNL     1       0.576  -2.503  -2.134  1.00  0.00           C  
HETATM   40  C33 UNL     1       0.535  -4.033  -1.941  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.193  -2.169  -3.390  1.00  0.00           C  
HETATM   42  O7  UNL     1      -0.038  -1.976  -0.997  1.00  0.00           O  
HETATM   43  H1  UNL     1      -1.459   2.122  -3.323  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.179   0.922  -3.384  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.800   0.473  -3.966  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.270   2.425  -2.472  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.107   3.776   1.590  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.598   2.025   2.409  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.772   0.609   2.005  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.945  -0.690   1.863  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.371  -2.010  -0.858  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.712  -4.209  -0.715  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.466  -4.992   0.393  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.182  -4.880   0.882  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.383  -2.375   2.925  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.610  -2.555   2.419  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.599  -3.979   2.790  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.394   1.258   2.542  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.285   3.796   3.468  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.671   4.451   3.312  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.124   3.223   1.744  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.455   1.505   0.072  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.559  -0.418   0.583  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.496  -1.447  -0.088  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.296  -0.081  -1.103  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.596  -1.076  -1.693  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.594  -2.615  -3.081  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.018  -4.208  -0.955  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.512  -4.359  -1.910  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.115  -4.520  -2.762  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.269  -3.099  -3.997  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.317  -1.356  -3.905  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.219  -1.891  -3.081  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   46
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   47
CONECT   10   11   48
CONECT   11   12
CONECT   12   13   13   49
CONECT   13   14
CONECT   14   15   19   50
CONECT   15   16   16   51
CONECT   16   17   18
CONECT   17   52   53   54
CONECT   18   55   56   57
CONECT   19   20   20   24
CONECT   20   21   42
CONECT   21   22   22   37
CONECT   22   23   35
CONECT   23   24   24   26
CONECT   24   25
CONECT   25   58
CONECT   26   27   27   28
CONECT   28   29   29   34
CONECT   29   30   59
CONECT   30   31   31   60
CONECT   31   32   61
CONECT   32   33   34   34
CONECT   33   62
CONECT   34   35
CONECT   35   36
CONECT   36   63   64   65
CONECT   37   38   38   66
CONECT   38   39   67
CONECT   39   40   41   42
CONECT   40   68   69   70
CONECT   41   71   72   73
END

HMDB0040387
     RDKit          3D
Acrimarine I
 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.2865    1.0351   -3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.5612   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.9933   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    1.9774   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.4800   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    3.4071   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    3.8761   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    4.7772   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    3.4097    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838    2.4272    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    1.9646    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    1.0011    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.4555    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.6402    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -1.9411    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -3.0355    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -4.3514    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -2.9630    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -0.3108    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.0049   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.6993   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2875    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.9729    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    0.6570    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    1.4016    2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.9529    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.5694    2.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    2.2672    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    3.2912    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.6334    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    2.9479    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    1.8908    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.2634    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.5536    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    0.5514    0.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.3291   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.3153   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.1582   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.5029   -2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -4.0334   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -2.1686   -3.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.9760   -0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    2.1217   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.9217   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    0.4731   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    2.4254   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    3.7757    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    2.0247    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.6087    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.6897    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -2.0104   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -4.2086   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -4.9923    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.8802    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.3747    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.5548    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -3.9793    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    1.2583    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    3.7963    3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    4.4508    3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    3.2232    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    1.5049    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.4184    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -1.4474   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.0806   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.0757   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.6151   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -4.2081   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -4.3587   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -4.5199   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -3.0990   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.3562   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.8913   -3.0809 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 21 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 13  3  1  0
 24 19  1  0
 34 28  1  0
 11  5  2  0
 42 20  1  0
 35 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 36 63  1  0
 36 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-oxo-4-Phenylbutyl)-1-indanone	HMDB

Chemical Formula

C₃₄H₃₁NO₇

Average Molecular Weight

565.6124

Monoisotopic Molecular Weight

565.210052351

IUPAC Name

6,11-dihydroxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

6,11-dihydroxy-12-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

CAS Registry Number

147395-89-9

SMILES

COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C34H31NO7/c1-17(2)14-22(21-15-18-10-11-26(37)41-24(18)16-25(21)40-6)27-32(39)28-30(20-12-13-34(3,4)42-33(20)27)35(5)29-19(31(28)38)8-7-9-23(29)36/h7-16,22,36,39H,1-6H3

InChI Key

GSUYTELQWICLMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
2,2-dimethyl-1-benzopyran
Coumarin
Dihydroquinolone
8-hydroxyquinoline
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyridine
Pyran
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Lactone
Azacycle
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040387)

Cellular substructure

Membrane (HMDB: HMDB0040387)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040387)

Source

Exogenous

Food

Food (HMDB: HMDB0040387)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040387)

Not Available

Nutrient (HMDB: HMDB0040387)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.52	ALOGPS
logP	6.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	6	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]+	231.046	31661259
DarkChem	[M-H]-	228.704	31661259
DeepCCS	[M+H]+	229.956	30932474
DeepCCS	[M-H]-	228.053	30932474
DeepCCS	[M-2H]-	261.294	30932474
DeepCCS	[M+Na]+	235.696	30932474
AllCCS	[M+H]+	234.4	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	236.0	32859911
AllCCS	[M+Na]+	236.5	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	221.9	32859911
AllCCS	[M+HCOO]-	223.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acrimarine I	COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2	5982.4	Standard polar	33892256
Acrimarine I	COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2	3675.0	Standard non polar	33892256
Acrimarine I	COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2	4821.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acrimarine I,1TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O[Si](C)(C)C)C(=O)C1=CC=CC(O)=C1N2C	4693.6	Semi standard non polar	33892256
Acrimarine I,1TMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O)C(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2C	4652.5	Semi standard non polar	33892256
Acrimarine I,2TMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O[Si](C)(C)C)C(=O)C1=CC=CC(O[Si](C)(C)C)=C1N2C	4518.1	Semi standard non polar	33892256
Acrimarine I,1TBDMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC(O)=C1N2C	4911.0	Semi standard non polar	33892256
Acrimarine I,1TBDMS,isomer #2	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O)C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2C	4864.1	Semi standard non polar	33892256
Acrimarine I,2TBDMS,isomer #1	COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C2OC(C)(C)C=CC2=C2C(=C1O[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2C	4919.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1011090000-68781250e6342d838c68	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3040249000-0441578e82848c7ba945	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS ("Acrimarine I,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acrimarine I GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Acrimarine I 10V, Positive-QTOF	splash10-014i-0000090000-c109c46f1ec50a9f2b8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 20V, Positive-QTOF	splash10-0avj-2000190000-080b074d4e9ca7d721e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 40V, Positive-QTOF	splash10-0api-6004970000-f1ee0847587942bcd4bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 10V, Negative-QTOF	splash10-03di-0000090000-0a6f54a90087f2d3b957	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 20V, Negative-QTOF	splash10-0229-0103090000-6966811856c705da496e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 40V, Negative-QTOF	splash10-00aj-2514890000-603c207997643146a21a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 10V, Positive-QTOF	splash10-014i-0203090000-c6bfec69f2d1e9fa44e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 20V, Positive-QTOF	splash10-00xr-0102090000-53b1df7fca22da2932bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 40V, Positive-QTOF	splash10-008j-0416090000-cc3c50cc19c471463459	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 10V, Negative-QTOF	splash10-03di-0001090000-d0c864898870d60a45e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 20V, Negative-QTOF	splash10-03k9-0105090000-2b86be63c9ef0a647b19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acrimarine I 40V, Negative-QTOF	splash10-05ai-0925180000-3e41662dc59e9159cafc	2021-09-25	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

FDB020119

KNApSAcK ID

C00052075

Chemspider ID

35014941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102145465

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Acrimarine I (HMDB0040387)

MOL for HMDB0040387 (Acrimarine I)

3D MOL for HMDB0040387 (Acrimarine I)

3D SDF for HMDB0040387 (Acrimarine I)

3D-SDF for HMDB0040387 (Acrimarine I)

PDB for HMDB0040387 (Acrimarine I)

3D PDB for HMDB0040387 (Acrimarine I)

SMILES for HMDB0040387 (Acrimarine I)

INCHI for HMDB0040387 (Acrimarine I)

Structure for HMDB0040387 (Acrimarine I)

3D Structure for HMDB0040387 (Acrimarine I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra