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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:12 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031135

Secondary Accession Numbers

HMDB31135

Metabolite Identification

Common Name

Neoacrimarine G

Description

Neoacrimarine G belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Neoacrimarine G.

Structure

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

  Mrv0541 05061305452D          

 38 43  0  0  0  0            999 V2000
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
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 15 12  2  0  0  0  0
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 38 29  1  0  0  0  0
M  END

HMDB0031135
     RDKit          3D
Neoacrimarine G
 63 68  0  0  0  0  0  0  0  0999 V2000
    7.6359   -0.9391    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.9887    2.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2412    0.0987    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.6231   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    1.2102   -1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.5467   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    1.0762   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    1.5961   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.0317   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.5825   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.5493   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.9866   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0442   -1.0405    2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    0.4513   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.0680    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061305452D          

 38 43  0  0  0  0            999 V2000
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031135

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H25NO8/c1-29(2)28(34)27(23-19(38-29)10-8-14-9-11-21(32)37-26(14)23)36-20-7-5-6-16-24(20)30(3)17-12-15(35-4)13-18(31)22(17)25(16)33/h5-13,27-28,31,34H,1-4H3

> <INCHI_KEY>
MNOCITGIWBOSNH-UHFFFAOYSA-N

> <FORMULA>
C29H25NO8

> <MOLECULAR_WEIGHT>
515.5107

> <EXACT_MASS>
515.158016781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.67871366542944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.486021554

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.828898662339551

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.029598946310424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.031482971822874

> <JCHEM_POLAR_SURFACE_AREA>
114.76000000000002

> <JCHEM_REFRACTIVITY>
138.15279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031135
     RDKit          3D
Neoacrimarine G
 63 68  0  0  0  0  0  0  0  0999 V2000
    7.6359   -0.9391    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.9887    2.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -0.4723    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.0987    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.6231   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    1.2102   -1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.5467   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    1.0762   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    1.5961   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.0317   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.5825   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.5493   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.9866   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.4138   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.1180    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -0.1635    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.1542   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.8489   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -0.5777   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.7232   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    1.7305   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    3.0200   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    4.0326   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    3.7035    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    4.5627    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    2.4471    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.4481   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.1197   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.4424    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -3.7719    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -2.7047    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -1.3860    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.0405    2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    0.4513   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.0680    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.6540    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.0287    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.5405    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -1.7236    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -1.0450    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    0.0984    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383    0.1639    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    1.2913   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.0112   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    1.9781   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.9524   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.7388    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -1.3885   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    0.9060   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843    3.2829   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    5.0462   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -3.9032    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -4.5579    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -3.8583   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.7583    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -3.4765    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -3.1017    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.8160    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.3680    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.5893    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.0589    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0556    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -1.0029    2.2601 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 14 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38  3  1  0
 37  7  1  0
 34 10  1  0
 32 16  1  0
 27 17  2  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 36 60  1  0
 36 61  1  0
 36 62  1  0
 38 63  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       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -7.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516 -13.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -9.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724 -10.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -7.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564 -10.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564 -13.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206 -11.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184 -10.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104 -10.518   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104 -13.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -7.851   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874 -11.852   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -9.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414 -11.852   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.874  -9.185   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       2.874 -14.519   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.206  -6.517   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.184 -13.186   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.494  -6.517   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.746 -11.852   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.414  -6.517   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.104  -5.184   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.724  -2.516   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   35                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   20                                                       
CONECT    8   10   14                                                       
CONECT    9   11   14                                                       
CONECT   10    8   19                                                       
CONECT   11    9   21                                                       
CONECT   12   15   17                                                       
CONECT   13   15   18                                                       
CONECT   14    8    9   26                                                  
CONECT   15   12   13   35                                                  
CONECT   16    6   24   25                                                  
CONECT   17   12   22   30                                                  
CONECT   18   13   22   31                                                  
CONECT   19   10   23   38                                                  
CONECT   20    7   24   36                                                  
CONECT   21   11   32   37                                                  
CONECT   22   17   18   25                                                  
CONECT   23   19   26   27                                                  
CONECT   24   16   20   30                                                  
CONECT   25   16   22   33                                                  
CONECT   26   14   23   37                                                  
CONECT   27   23   28   36                                                  
CONECT   28   27   29   34                                                  
CONECT   29    1    2   28   38                                             
CONECT   30    3   17   24                                                  
CONECT   31   18                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   28                                                            
CONECT   35    4   15                                                       
CONECT   36   20   27                                                       
CONECT   37   21   26                                                       
CONECT   38   19   29                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0031135
HETATM    1  C1  UNL     1       7.636  -0.939   2.592  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.218  -0.989   2.518  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.547  -0.472   1.442  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.241   0.099   0.415  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.590   0.623  -0.669  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.259   1.210  -1.725  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.200   0.547  -0.674  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.560   1.076  -1.755  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.204   1.596  -2.686  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.184   1.032  -1.806  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.559   1.582  -2.915  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.211   1.549  -2.973  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.519   0.987  -1.961  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.048   0.414  -0.815  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.664  -0.118   0.168  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.919  -0.164   0.694  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.057   0.154  -0.227  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.718  -0.849  -0.925  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.750  -0.578  -1.785  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.171   0.723  -1.981  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.534   1.731  -1.298  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.971   3.020  -1.505  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.340   4.033  -0.825  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.319   3.704   0.016  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.690   4.563   0.674  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.914   2.447   0.200  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.477   1.448  -0.419  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.215  -2.120  -0.636  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.985  -2.442   0.733  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.261  -3.772   0.745  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.345  -2.705   1.349  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.241  -1.386   1.504  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.044  -1.041   2.610  1.00  0.00           O  
HETATM   34  C26 UNL     1       1.451   0.451  -0.767  1.00  0.00           C  
HETATM   35  N1  UNL     1       2.107  -0.068   0.296  1.00  0.00           N  
HETATM   36  C27 UNL     1       1.319  -0.654   1.335  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.473  -0.029   0.358  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.144  -0.540   1.418  1.00  0.00           C  
HETATM   39  H1  UNL     1       8.137  -1.724   2.007  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.900  -1.045   3.690  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.984   0.098   2.312  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.338   0.164   0.401  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.263   1.291  -1.764  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.196   2.011  -3.679  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.289   1.978  -3.843  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.589   0.952  -2.077  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.972   0.739   1.404  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.238  -1.388  -2.317  1.00  0.00           H  
HETATM   49  H11 UNL     1      -6.006   0.906  -2.679  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.784   3.283  -2.176  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.669   5.046  -0.974  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.801  -3.903   1.751  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.028  -4.558   0.515  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.459  -3.858  -0.014  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.781  -1.758   1.756  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.233  -3.476   2.114  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.019  -3.102   0.536  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.327  -1.816   1.915  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.535  -0.368   3.142  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.787  -1.589   0.986  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.986  -1.059   2.122  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.668   0.056   1.890  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.650  -1.003   2.260  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   42
CONECT    5    6    7    7
CONECT    6   43
CONECT    7    8   37
CONECT    8    9    9   10
CONECT   10   11   11   34
CONECT   11   12   44
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   34   34
CONECT   15   16
CONECT   16   17   32   47
CONECT   17   18   27   27
CONECT   18   19   19   28
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   27
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   26
CONECT   26   27
CONECT   28   29
CONECT   29   30   31   32
CONECT   30   52   53   54
CONECT   31   55   56   57
CONECT   32   33   58
CONECT   33   59
CONECT   34   35
CONECT   35   36   37
CONECT   36   60   61   62
CONECT   37   38   38
CONECT   38   63
END

HMDB0031135
     RDKit          3D
Neoacrimarine G
 63 68  0  0  0  0  0  0  0  0999 V2000
    7.6359   -0.9391    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.9887    2.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -0.4723    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    0.0987    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.6231   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    1.2102   -1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.5467   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    1.0762   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    1.5961   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.0317   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.5825   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.5493   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.9866   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.4138   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.1180    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -0.1635    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    0.1542   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.8489   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -0.5777   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.7232   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    1.7305   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    3.0200   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    4.0326   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    3.7035    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    4.5627    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    2.4471    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.4481   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.1197   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.4424    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -3.7719    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -2.7047    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -1.3860    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.0405    2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    0.4513   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.0680    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.6540    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.0287    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.5405    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -1.7236    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -1.0450    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844    0.0984    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383    0.1639    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    1.2913   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.0112   -3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    1.9781   -3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.9524   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.7388    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -1.3885   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    0.9060   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843    3.2829   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    5.0462   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -3.9032    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -4.5579    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -3.8583   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.7583    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -3.4765    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -3.1017    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.8160    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.3680    3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.5893    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.0589    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0556    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -1.0029    2.2601 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 14 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38  3  1  0
 37  7  1  0
 34 10  1  0
 32 16  1  0
 27 17  2  0
 27 21  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 36 60  1  0
 36 61  1  0
 36 62  1  0
 38 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Neoacrimarine-g	HMDB

Chemical Formula

C₂₉H₂₅NO₈

Average Molecular Weight

515.5107

Monoisotopic Molecular Weight

515.158016781

IUPAC Name

1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methylacridin-9-one

CAS Registry Number

195057-37-5

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1

InChI Identifier

InChI=1S/C29H25NO8/c1-29(2)28(34)27(23-19(38-29)10-8-14-9-11-21(32)37-26(14)23)36-20-7-5-6-16-24(20)30(3)17-12-15(35-4)13-18(31)22(17)25(16)33/h5-13,27-28,31,34H,1-4H3

InChI Key

MNOCITGIWBOSNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031135)
Cell membrane (HMDB: HMDB0031135)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031135)

Source

Endogenous

Endogenous (HMDB: HMDB0031135)

Plant

Plant (HMDB: HMDB0031135)

Exogenous

Food

Food (HMDB: HMDB0031135)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0031135)

Process

Not Available

Role

Not Available

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	0.014 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.15 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.188	31661259
DarkChem	[M-H]-	214.772	31661259
DeepCCS	[M+H]+	212.839	30932474
DeepCCS	[M-H]-	210.645	30932474
DeepCCS	[M-2H]-	243.884	30932474
DeepCCS	[M+Na]+	218.709	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.2	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine G	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1	5595.1	Standard polar	33892256
Neoacrimarine G	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1	3917.5	Standard non polar	33892256
Neoacrimarine G	COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1	4827.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoacrimarine G,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N(C)C2=C1	4639.8	Semi standard non polar	33892256
Neoacrimarine G,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N(C)C2=C1	4597.9	Semi standard non polar	33892256
Neoacrimarine G,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C)=C3N(C)C2=C1	4469.7	Semi standard non polar	33892256
Neoacrimarine G,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O)=C3N(C)C2=C1	4815.2	Semi standard non polar	33892256
Neoacrimarine G,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3N(C)C2=C1	4779.4	Semi standard non polar	33892256
Neoacrimarine G,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=CC(OC4C5=C6OC(=O)C=CC6=CC=C5OC(C)(C)C4O[Si](C)(C)C(C)(C)C)=C3N(C)C2=C1	4856.0	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 - Neoacrimarine G GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-0090610000-1b40f47235745c44557d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoacrimarine G GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1006019000-fc04f145782f63ad7886	2017-10-06	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 - Neoacrimarine G 10V, Positive-QTOF	splash10-014i-0000490000-05d6258aeb63b57ac67a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 20V, Positive-QTOF	splash10-00ke-1010930000-b78206bae9cd61d86fc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 40V, Positive-QTOF	splash10-057i-0390200000-d78b82653aca3e134acb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 10V, Negative-QTOF	splash10-03di-0010490000-6bf974e7766a401b640b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 20V, Negative-QTOF	splash10-022c-1031930000-b8af0118bf9e38065425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 40V, Negative-QTOF	splash10-0uk9-1190000000-22c80c38c8c7bad401d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 10V, Negative-QTOF	splash10-03di-0000090000-bc0300cdff368f6a084c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 20V, Negative-QTOF	splash10-03di-0130960000-0cbd2b220cc3c8ed63c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 40V, Negative-QTOF	splash10-03kc-0350900000-502cf67401bb8a999789	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 10V, Positive-QTOF	splash10-014i-0000090000-928cf2595cb11ecbe433	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 20V, Positive-QTOF	splash10-014i-0021690000-f28cec02d31dcfa6792a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoacrimarine G 40V, Positive-QTOF	splash10-0hbi-1591510000-9140291a18798092cdc7	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

FDB003146

KNApSAcK ID

C00024225

Chemspider ID

35013323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751141

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 Neoacrimarine G (HMDB0031135)

MOL for HMDB0031135 (Neoacrimarine G)

3D MOL for HMDB0031135 (Neoacrimarine G)

3D SDF for HMDB0031135 (Neoacrimarine G)

3D-SDF for HMDB0031135 (Neoacrimarine G)

PDB for HMDB0031135 (Neoacrimarine G)

3D PDB for HMDB0031135 (Neoacrimarine G)

SMILES for HMDB0031135 (Neoacrimarine G)

INCHI for HMDB0031135 (Neoacrimarine G)

Structure for HMDB0031135 (Neoacrimarine G)

3D Structure for HMDB0031135 (Neoacrimarine G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra