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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:14:41 UTC

Update Date

2022-03-07 02:55:09 UTC

HMDB ID

HMDB0037002

Secondary Accession Numbers

HMDB37002

Metabolite Identification

Common Name

Mozambioside

Description

Mozambioside belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Mozambioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mozambioside has been detected, but not quantified in, coffee and coffee products. This could make mozambioside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309302D          

 36 41  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4068   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7643    5.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4867    5.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0495    3.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  6  1  0  0  0  0
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 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0037002
     RDKit          3D
Mozambioside
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.8190   -1.2704    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -1.0418   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4235    2.2905   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 72  1  0
M  END


  Mrv0541 05061309302D          

 36 41  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 28 11  1  0  0  0  0
 29 15  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 26  1  0  0  0  0
 34  5  1  0  0  0  0
 34 21  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037002

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3

> <INCHI_KEY>
FNIBRRHOZLASGI-UHFFFAOYSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.558

> <EXACT_MASS>
508.230847372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.993571954249035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.3910405519999998

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086160681048788

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195471464979889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542798875

> <JCHEM_POLAR_SURFACE_AREA>
170.05

> <JCHEM_REFRACTIVITY>
123.18839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037002
     RDKit          3D
Mozambioside
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.8190   -1.2704    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -1.0418   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -2.1935   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -3.4897   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -4.5481   -0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -3.6024   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -4.5776   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -4.1367    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -2.7595   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -2.4380   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.1839   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -0.0491   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.1758   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.4222   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    1.9319    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    2.5653    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.6097    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.6694    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.3562    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.2934   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.4331   -0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.6376   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.7735   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.5702   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.4908   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -2.6352   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -1.1818    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -2.2584    1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.0163    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.2271    2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.2632   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    3.4468    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.7195   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.7193    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    5.4682    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.5965   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -2.3705    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.1638    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.7451    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.3203   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.9110   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -4.7633    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -2.1437   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.0979   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -0.2688   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.1454    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.0073   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.0174   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    1.2069    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.7375    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    3.1447    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.0899    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.2630    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2742   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6087   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -2.6956   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.0425   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.9867   -3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.9281   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -0.6592   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -3.4403    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.8063    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.6207    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    0.8613    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.5176    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    0.1281   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    3.9387   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    4.5662    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    5.3378   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    5.8064    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    3.1830   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.2905   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 16 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 11  2  1  0
 31 14  1  0
 31  2  1  0
 10  6  2  0
 36 14  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  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       6.132   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.975  -1.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.303  -1.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.419  -1.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.699  -0.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.091   2.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.418   0.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.671   2.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.850   9.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.103  -1.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.020  -1.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.234   1.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.254  -0.119   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.714  -0.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.211   2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.687   2.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.002   7.955   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.465   8.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.618   6.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.308   5.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.002   1.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.363   1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.845   5.292   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.923   1.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.493  -0.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.764  -0.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.160  10.618   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.519  -1.630   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.960   3.894   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.775   9.423   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.080   6.851   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.460   4.097   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.345   0.348   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.514   0.931   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.535   3.916   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.692   6.578   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    4   14                                                       
CONECT    3    5   13                                                       
CONECT    4    2   25                                                       
CONECT    5    3   34                                                       
CONECT    6   12   16                                                       
CONECT    7   12   25                                                       
CONECT    8   15   24                                                       
CONECT    9   17   27                                                       
CONECT   10   25   26                                                       
CONECT   11   26   28                                                       
CONECT   12    6    7   26                                                  
CONECT   13    3   14   21                                                  
CONECT   14    2   13   24                                                  
CONECT   15    8   21   29                                                  
CONECT   16    6   22   35                                                  
CONECT   17    9   18   36                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   23   32                                                  
CONECT   21   13   15   34                                                  
CONECT   22   16   24   25                                                  
CONECT   23   20   35   36                                                  
CONECT   24    1    8   14   22                                             
CONECT   25    4    7   10   22                                             
CONECT   26   10   11   12   33                                             
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   26                                                            
CONECT   34    5   21                                                       
CONECT   35   16   23                                                       
CONECT   36   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0037002
HETATM    1  C1  UNL     1      -1.819  -1.270   1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.550  -1.042  -0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.752  -2.194  -0.655  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.437  -3.490  -0.559  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.769  -4.548  -0.680  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.858  -3.602  -0.329  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.698  -4.578  -0.038  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.923  -4.137   0.068  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.880  -2.759  -0.175  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.586  -2.438  -0.421  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.905  -1.184  -0.738  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.843  -0.049  -0.440  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.206   1.176  -1.098  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.933   1.422  -0.402  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.198   1.932   0.977  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.880   2.565   1.294  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.274   1.610   1.323  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.331   0.669   0.148  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.191  -0.356   0.488  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.436  -0.293  -0.136  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.685  -1.433  -0.833  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.960  -1.638  -1.257  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.367  -0.773  -2.428  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.301   0.570  -2.178  1.00  0.00           O  
HETATM   25  C20 UNL     1       5.005  -1.491  -0.176  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.785  -2.635  -0.028  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.393  -1.182   1.157  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.804  -2.258   1.773  1.00  0.00           O  
HETATM   29  C22 UNL     1       3.444  -0.016   0.959  1.00  0.00           C  
HETATM   30  O8  UNL     1       2.849   0.227   2.192  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.960   0.263  -0.428  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.673   3.447   0.059  1.00  0.00           C  
HETATM   33  O9  UNL     1       0.670   3.720  -0.066  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.475   4.719   0.165  1.00  0.00           C  
HETATM   35  O10 UNL     1      -1.083   5.468   1.280  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.231   2.597  -1.048  1.00  0.00           C  
HETATM   37  H1  UNL     1      -1.630  -2.370   1.605  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.909  -1.164   1.682  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.233  -0.745   2.148  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.229  -2.320  -0.174  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.624  -1.911  -1.717  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.769  -4.763   0.301  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.766  -2.144  -0.149  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.645  -1.098  -1.832  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.789  -0.269  -0.934  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.035   0.145   0.612  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.142   1.007  -2.186  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.896   2.017  -0.883  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.552   1.207   1.695  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.950   2.737   0.901  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.860   3.145   2.226  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.246   1.090   2.296  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.191   2.263   1.375  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.927   1.274  -0.622  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.428   0.609  -0.781  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.034  -2.696  -1.616  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.394  -1.042  -2.747  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.714  -0.987  -3.321  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.201   0.928  -1.915  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.709  -0.659  -0.416  1.00  0.00           H  
HETATM   61  H25 UNL     1       5.198  -3.440   0.126  1.00  0.00           H  
HETATM   62  H26 UNL     1       5.201  -0.806   1.836  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.307  -2.621   2.530  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.075   0.861   0.721  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.218  -0.518   2.358  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.774   0.128  -1.546  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.922   3.939  -0.981  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.550   4.566   0.094  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.183   5.338  -0.728  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.161   5.806   1.060  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.940   3.183  -1.695  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.424   2.290  -1.745  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   11   31
CONECT    3    4   40   41
CONECT    4    5    5    6
CONECT    6    7   10   10
CONECT    7    8
CONECT    8    9    9   42
CONECT    9   10   43
CONECT   10   11
CONECT   11   12   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   31   36
CONECT   15   16   49   50
CONECT   16   17   32   51
CONECT   17   18   52   53
CONECT   18   19   31   54
CONECT   19   20
CONECT   20   21   29   55
CONECT   21   22
CONECT   22   23   25   56
CONECT   23   24   57   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   29   62
CONECT   28   63
CONECT   29   30   64
CONECT   30   65
CONECT   31   66
CONECT   32   33   34   36
CONECT   33   67
CONECT   34   35   68   69
CONECT   35   70
CONECT   36   71   72
END

HMDB0037002
     RDKit          3D
Mozambioside
 72 77  0  0  0  0  0  0  0  0999 V2000
   -1.8190   -1.2704    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -1.0418   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -2.1935   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -3.4897   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -4.5481   -0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -3.6024   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -4.5776   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -4.1367    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -2.7595   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -2.4380   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -1.1839   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -0.0491   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.1758   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.4222   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    1.9319    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    2.5653    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.6097    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.6694    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.3562    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.2934   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.4331   -0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.6376   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.7735   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    0.5702   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.4908   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -2.6352   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -1.1818    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -2.2584    1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.0163    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    0.2271    2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.2632   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    3.4468    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.7195   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.7193    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    5.4682    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.5965   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -2.3705    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.1638    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.7451    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.3203   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.9110   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -4.7633    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -2.1437   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.0979   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888   -0.2688   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.1454    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.0073   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.0174   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    1.2069    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.7375    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    3.1447    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.0899    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.2630    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.2742   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6087   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -2.6956   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.0425   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.9867   -3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.9281   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -0.6592   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -3.4403    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.8063    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.6207    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    0.8613    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.5176    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    0.1281   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    3.9387   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    4.5662    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    5.3378   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    5.8064    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    3.1830   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.2905   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 16 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 11  2  1  0
 31 14  1  0
 31  2  1  0
 10  6  2  0
 36 14  1  0
 29 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₀

Average Molecular Weight

508.558

Monoisotopic Molecular Weight

508.230847372

IUPAC Name

17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

Traditional Name

17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

CAS Registry Number

70717-95-2

SMILES

CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3

InChI Identifier

InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3

InChI Key

FNIBRRHOZLASGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037002)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037002)

Source

Endogenous

Endogenous (HMDB: HMDB0037002)

Plant

Coffea (HMDB: HMDB0037002)

Exogenous

Food

Food (HMDB: HMDB0037002)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037002)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037002)

Nutrient

Nutrient (HMDB: HMDB0037002)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037002)

Emulsifier (HMDB: HMDB0037002)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179.4 - 180.3 °C	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	2.39 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.19 m³·mol⁻¹	ChemAxon
Polarizability	51.99 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]+	215.108	31661259
DarkChem	[M-H]-	208.133	31661259
DeepCCS	[M-2H]-	240.162	30932474
DeepCCS	[M+Na]+	215.518	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.1	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mozambioside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3	3110.2	Standard polar	33892256
Mozambioside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3	4044.8	Standard non polar	33892256
Mozambioside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3	4503.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mozambioside,1TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C12)C(O)(CO)C3	4458.3	Semi standard non polar	33892256
Mozambioside,1TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C12)C(O)(CO)C3	4437.2	Semi standard non polar	33892256
Mozambioside,1TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C12)C(O)(CO)C3	4439.3	Semi standard non polar	33892256
Mozambioside,1TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4420.3	Semi standard non polar	33892256
Mozambioside,1TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4435.9	Semi standard non polar	33892256
Mozambioside,1TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4420.0	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C12)C(O)(CO)C3	4417.7	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4384.5	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4340.8	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4317.6	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4340.7	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4316.3	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4363.5	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C12)C(O)(CO)C3	4403.4	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4400.8	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4393.6	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4365.9	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(O)(CO)C3	4372.1	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4376.6	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4363.6	Semi standard non polar	33892256
Mozambioside,2TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4343.0	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(O)(CO)C3	4352.8	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4308.2	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4335.8	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4258.5	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4229.6	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4264.9	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4237.3	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4285.3	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4266.2	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4237.0	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4255.4	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4340.3	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4254.0	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4313.9	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4286.7	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4342.9	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4295.3	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4268.5	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4298.4	Semi standard non polar	33892256
Mozambioside,3TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4268.4	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO)C3	4261.4	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4188.3	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4186.5	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4142.2	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4170.4	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4161.7	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4166.6	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C)C3	4213.3	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C)C3	4177.4	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4187.2	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4149.9	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4217.8	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4200.8	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4163.2	Semi standard non polar	33892256
Mozambioside,4TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4200.8	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO)(O[Si](C)(C)C)C3	4139.1	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(O)(CO[Si](C)(C)C)C3	4092.9	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4131.7	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4110.6	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4113.7	Semi standard non polar	33892256
Mozambioside,5TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C12)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C3	4096.6	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C12)C(O)(CO)C3	4675.5	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(O)(CO)C3	4677.4	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO)C3	4676.7	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4662.7	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4677.6	Semi standard non polar	33892256
Mozambioside,1TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4653.7	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(O)(CO)C3	4855.3	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4851.2	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4806.6	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4772.7	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4806.8	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4770.9	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C12)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4806.7	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO)C3	4845.7	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4845.9	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4818.8	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4795.3	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO)C3	4842.3	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4840.7	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4831.3	Semi standard non polar	33892256
Mozambioside,2TBDMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4798.2	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO)C3	4980.8	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C12)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4942.4	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4961.3	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4908.3	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4878.5	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4906.9	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4878.1	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4929.3	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4915.7	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4882.5	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4907.1	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4961.0	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3	4907.1	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4941.7	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4923.0	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO)C3	4968.8	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4927.1	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4912.3	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(CO)(O[Si](C)(C)C(C)(C)C)C3	4919.7	Semi standard non polar	33892256
Mozambioside,3TBDMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C12)C(O)(CO[Si](C)(C)C(C)(C)C)C3	4899.6	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 - Mozambioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bc-2200900000-aaac4fa9fd7ad8651011	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mozambioside GC-MS (2 TMS) - 70eV, Positive	splash10-0079-2212029000-45e9af7dec92b345ad57	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 - Mozambioside 10V, Negative-QTOF	splash10-0a6s-0209460000-b30c68176a0753e58bf4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 20V, Negative-QTOF	splash10-00kb-1109200000-96e76d8178db95ac3b2b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 40V, Negative-QTOF	splash10-02ta-2009000000-739c3d4c2ef9b55a1da2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 10V, Negative-QTOF	splash10-0a4i-0000190000-3f897cefef790e5cfe16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 20V, Negative-QTOF	splash10-0a4i-3002690000-218488900e436cbced56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 40V, Negative-QTOF	splash10-0a4v-9001810000-72a4f8c9d384f324414e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 10V, Positive-QTOF	splash10-056v-0109320000-057da89ce5a309e5d9b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 20V, Positive-QTOF	splash10-004j-0109000000-8fbee9b24c4ff4350d2e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 40V, Positive-QTOF	splash10-004j-1469000000-9d103ead1e2eaea81ea3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 10V, Positive-QTOF	splash10-0a4i-0001190000-a7216bf9e3dcf530de04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 20V, Positive-QTOF	splash10-0a6u-0027940000-b38093a9e214a9305708	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mozambioside 40V, Positive-QTOF	splash10-052s-9724800000-e474c18d6751cda88de9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB015977

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73822377

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 Mozambioside (HMDB0037002)

MOL for HMDB0037002 (Mozambioside)

3D MOL for HMDB0037002 (Mozambioside)

3D SDF for HMDB0037002 (Mozambioside)

3D-SDF for HMDB0037002 (Mozambioside)

PDB for HMDB0037002 (Mozambioside)

3D PDB for HMDB0037002 (Mozambioside)

SMILES for HMDB0037002 (Mozambioside)

INCHI for HMDB0037002 (Mozambioside)

Structure for HMDB0037002 (Mozambioside)

3D Structure for HMDB0037002 (Mozambioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra