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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:53 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038883

Secondary Accession Numbers

HMDB38883

Metabolite Identification

Common Name

Sambacin

Description

Sambacin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Sambacin has been detected, but not quantified in, several different foods, such as black tea, herbs and spices, herbal tea, teas (Camellia sinensis), and green tea. This could make sambacin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sambacin.

Structure

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


  Mrv0541 02011302382D          

 39 42  0  0  0  0            999 V2000
   -0.5009  -10.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154  -10.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154  -11.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009  -12.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136  -11.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136  -10.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009  -13.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154  -13.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298  -10.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381  -10.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298  -12.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443  -11.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570  -12.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715  -11.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0715  -10.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  5 19  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 11  2  0  0  0  0
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 35 36  1  0  0  0  0
 28 37  1  6  0  0  0
 29 38  1  1  0  0  0
 12 39  2  0  0  0  0
M  END

HMDB0038883
     RDKit          3D
Sambacin
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.8616    3.0692    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.9124    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.7829    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.6287    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.7002    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.0529    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.9288    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    1.6042    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.6886    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.8230    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -0.0966   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9872   -0.7639   -1.3411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0181    0.3310   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6903   -0.0785    1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7300    3.4254    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.9375    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  1
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 38 73  1  0
 38 74  1  0
M  END


  Mrv0541 02011302382D          

 39 42  0  0  0  0            999 V2000
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   -1.9298   -9.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443  -11.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5 19  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 38  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 12 36  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  1  0  0  0
 27 35  1  1  0  0  0
 35 36  1  0  0  0  0
 28 37  1  6  0  0  0
 29 38  1  1  0  0  0
 12 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038883

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1

> <INCHI_KEY>
SIVWXOPASOMQQC-PANBKRDHSA-N

> <FORMULA>
C26H36O12

> <MOLECULAR_WEIGHT>
540.5568

> <EXACT_MASS>
540.220676616

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6439872530288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.28080098266666753

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198547818624892

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206570286218088

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6227009300780333

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
130.2892

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038883
     RDKit          3D
Sambacin
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.8616    3.0692    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.9124    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.7829    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.6287    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.7002    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.0529    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.9288    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    1.6042    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.6886    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.8230    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -0.0966   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9872   -0.7639   -1.3411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0181    0.3310   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.5075   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189   -2.1487   -2.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.9856   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -1.0840    0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4288   -0.8621    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.1545    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.8428    3.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.7215    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -1.6305    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.4069    1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.4146    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.2450    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.4768   -1.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2381   -1.5589   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.4540   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6497   -1.6669    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -2.9229    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -0.1807   -1.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5732   -0.2451   -2.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.0314   -0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1401    1.2121    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.7811   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833    0.6634   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.0785    1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9483   -0.7028    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    2.8667    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    3.9758    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    3.4254    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.9375    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    2.5266    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    2.6984   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    1.3979   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    1.4208    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    0.5225   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -1.4658   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.0278   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.2650   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6138    0.4561   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -2.1974   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -0.7415   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -1.6343   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9526   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.5984   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -2.0848    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -2.6842    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.6863   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.7138   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -2.2897   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -1.5984    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.9317    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -2.8981    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114   -0.0593   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -0.2854   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823    1.8937   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    2.1921    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    1.6328   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -0.2729   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.5152    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -0.2711    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -0.5655    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -1.8262    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 24  3  1  0
 35 26  1  0
 21  4  1  0
 37 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  6
 12 48  1  1
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 22 58  1  0
 24 59  1  0
 26 60  1  6
 28 61  1  6
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -0.935 -19.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.269 -20.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.269 -22.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.935 -22.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.399 -22.055   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.399 -20.515   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.935 -24.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.269 -25.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.602 -19.745   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.551 -20.295   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.602 -22.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.936 -22.055   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.400 -22.825   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.733 -22.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.733 -20.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.400 -19.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.066 -20.515   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.066 -22.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.732 -22.825   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.732 -19.745   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.400 -18.205   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.067 -19.745   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.067 -22.825   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.401 -22.055   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.092 -17.378   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.337 -18.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.862 -19.748   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.322 -19.748   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.846 -18.283   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.802 -17.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.946 -18.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.122 -16.301   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.411 -18.362   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -9.736 -16.796   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      -9.767 -20.994   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.085 -23.705   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.416 -20.994   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.602 -18.205   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.936 -20.955   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   38                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11   36   39                                                  
CONECT   13   14   18                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19    5   18                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   14   24                                                       
CONECT   24   23                                                            
CONECT   25   26   29                                                       
CONECT   26   25   27   30   34                                             
CONECT   27   26   28   35                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   25   38                                                  
CONECT   30   26   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   26                                                            
CONECT   35   27   36                                                       
CONECT   36   12   35                                                       
CONECT   37   28                                                            
CONECT   38    9   29                                                       
CONECT   39   12                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0038883
HETATM    1  C1  UNL     1       1.862   3.069   1.803  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.487   1.912   1.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.870   0.783   0.865  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.422   0.629   1.244  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.312   1.700   1.128  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.607   2.053   1.687  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.583   2.929   2.647  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.865   1.604   1.357  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.568   1.689   0.161  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.804   0.823   0.203  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.708  -0.097  -0.998  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.987  -0.764  -1.341  1.00  0.00           C  
HETATM   13  C11 UNL     1      -7.018   0.331  -1.653  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.808  -1.508  -2.654  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.019  -2.149  -2.995  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.585  -0.986  -0.606  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.622  -1.084   0.925  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.429  -0.862   1.445  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.326  -1.155   2.111  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.218  -1.843   3.219  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.024  -0.722   1.675  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.996  -1.630   1.666  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.321  -1.407   1.283  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.567  -0.415   0.260  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.934  -0.245   0.211  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.413  -0.477  -1.071  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.238  -1.559  -1.196  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.509  -1.454  -0.723  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.650  -1.667   0.767  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.221  -2.923   1.161  1.00  0.00           O  
HETATM   31  C22 UNL     1       7.211  -0.181  -1.141  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.573  -0.245  -2.467  1.00  0.00           O  
HETATM   33  C23 UNL     1       6.333   1.031  -0.919  1.00  0.00           C  
HETATM   34  O11 UNL     1       6.140   1.212   0.443  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.021   0.781  -1.616  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.283   0.663  -2.992  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.690  -0.079   1.374  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.948  -0.703   1.840  1.00  0.00           C  
HETATM   39  H1  UNL     1       1.133   2.867   2.582  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.729   3.976   1.193  1.00  0.00           H  
HETATM   41  H3  UNL     1       2.730   3.425   2.469  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.548   1.938   0.813  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.069   2.527   0.468  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.917   2.698  -0.132  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.853   1.398  -0.650  1.00  0.00           H  
HETATM   46  H8  UNL     1      -5.741   1.421   0.182  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.384   0.522  -1.854  1.00  0.00           H  
HETATM   48  H10 UNL     1      -6.377  -1.466  -0.607  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.746  -0.028  -2.426  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.516   1.265  -1.931  1.00  0.00           H  
HETATM   51  H13 UNL     1      -7.614   0.456  -0.726  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.965  -2.197  -2.669  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.645  -0.742  -3.443  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.530  -1.634  -3.665  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.692  -1.953  -1.104  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.574  -0.598  -0.930  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.131  -2.085   1.088  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.832  -2.684   1.974  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.157  -0.686  -0.704  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.517  -0.714  -1.723  1.00  0.00           H  
HETATM   61  H23 UNL     1       7.106  -2.290  -1.197  1.00  0.00           H  
HETATM   62  H24 UNL     1       7.727  -1.598   1.024  1.00  0.00           H  
HETATM   63  H25 UNL     1       6.073  -0.932   1.365  1.00  0.00           H  
HETATM   64  H26 UNL     1       5.891  -2.898   2.088  1.00  0.00           H  
HETATM   65  H27 UNL     1       8.111  -0.059  -0.529  1.00  0.00           H  
HETATM   66  H28 UNL     1       8.549  -0.285  -2.620  1.00  0.00           H  
HETATM   67  H29 UNL     1       6.882   1.894  -1.354  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.999   2.192   0.597  1.00  0.00           H  
HETATM   69  H31 UNL     1       4.309   1.633  -1.437  1.00  0.00           H  
HETATM   70  H32 UNL     1       5.377  -0.273  -3.275  1.00  0.00           H  
HETATM   71  H33 UNL     1      -4.204   0.515   2.203  1.00  0.00           H  
HETATM   72  H34 UNL     1      -6.876  -0.271   1.437  1.00  0.00           H  
HETATM   73  H35 UNL     1      -6.023  -0.566   2.959  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.930  -1.826   1.722  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   42
CONECT    3    4   24
CONECT    4    5    5   21
CONECT    5    6   43
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   44   45
CONECT   10   11   37   46
CONECT   11   12   16   47
CONECT   12   13   14   48
CONECT   13   49   50   51
CONECT   14   15   52   53
CONECT   15   54
CONECT   16   17   55   56
CONECT   17   18   37   57
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22
CONECT   22   23   58
CONECT   23   24
CONECT   24   25   59
CONECT   25   26
CONECT   26   27   35   60
CONECT   27   28
CONECT   28   29   31   61
CONECT   29   30   62   63
CONECT   30   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   35   67
CONECT   34   68
CONECT   35   36   69
CONECT   36   70
CONECT   37   38   71
CONECT   38   72   73   74
END

HMDB0038883
     RDKit          3D
Sambacin
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.8616    3.0692    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    1.9124    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.7829    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.6287    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.7002    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.0529    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.9288    2.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    1.6042    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.6886    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.8230    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7085   -0.0966   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9872   -0.7639   -1.3411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0181    0.3310   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.5075   -2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189   -2.1487   -2.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.9856   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -1.0840    0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4288   -0.8621    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.1545    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.8428    3.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.7215    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -1.6305    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.4069    1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -0.4146    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.2450    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.4768   -1.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2381   -1.5589   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.4540   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6497   -1.6669    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -2.9229    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -0.1807   -1.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5732   -0.2451   -2.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.0314   -0.9192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1401    1.2121    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.7811   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833    0.6634   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.0785    1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9483   -0.7028    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    2.8667    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    3.9758    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    3.4254    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.9375    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    2.5266    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    2.6984   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    1.3979   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    1.4208    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    0.5225   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -1.4658   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.0278   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.2650   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6138    0.4561   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -2.1974   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -0.7415   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -1.6343   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -1.9526   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.5984   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -2.0848    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -2.6842    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -0.6863   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.7138   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -2.2897   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -1.5984    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.9317    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -2.8981    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114   -0.0593   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -0.2854   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823    1.8937   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    2.1921    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    1.6328   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -0.2729   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.5152    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -0.2711    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -0.5655    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -1.8262    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 24  3  1  0
 35 26  1  0
 21  4  1  0
 37 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  5 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  6
 12 48  1  1
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 22 58  1  0
 24 59  1  0
 26 60  1  6
 28 61  1  6
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  1
 32 66  1  0
 33 67  1  6
 34 68  1  0
 35 69  1  6
 36 70  1  0
 37 71  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-O-b-D-Xylopyranosyl-L-arabinose	HMDB
5-O-Β-D-xylopyranosyl-L-arabinose	HMDB

Chemical Formula

C₂₆H₃₆O₁₂

Average Molecular Weight

540.5568

Monoisotopic Molecular Weight

540.220676616

IUPAC Name

(1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione

Traditional Name

CAS Registry Number

85562-86-3

SMILES

[H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO

InChI Identifier

InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1

InChI Key

SIVWXOPASOMQQC-PANBKRDHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038883)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038883)

Source

Endogenous

Endogenous (HMDB: HMDB0038883)

Plant

Plant (HMDB: HMDB0038883)

Exogenous

Food

Food (HMDB: HMDB0038883)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038883)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038883)

Nutrient

Nutrient (HMDB: HMDB0038883)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038883)

Emulsifier (HMDB: HMDB0038883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 153 °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	1.2 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-0.28	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.29 m³·mol⁻¹	ChemAxon
Polarizability	54.64 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	209.73	30932474
DeepCCS	[M-H]-	207.905	30932474
DeepCCS	[M-2H]-	241.632	30932474
DeepCCS	[M+Na]+	215.491	30932474
AllCCS	[M+H]+	224.2	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	225.4	32859911
AllCCS	[M+Na]+	225.8	32859911
AllCCS	[M-H]-	213.8	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sambacin	[H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO	5124.2	Standard polar	33892256
Sambacin	[H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO	3939.5	Standard non polar	33892256
Sambacin	[H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO	4525.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sambacin,1TMS,isomer #1	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4087.2	Semi standard non polar	33892256
Sambacin,1TMS,isomer #2	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4106.7	Semi standard non polar	33892256
Sambacin,1TMS,isomer #3	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4121.1	Semi standard non polar	33892256
Sambacin,1TMS,isomer #4	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	4095.6	Semi standard non polar	33892256
Sambacin,1TMS,isomer #5	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4144.9	Semi standard non polar	33892256
Sambacin,2TMS,isomer #1	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4065.1	Semi standard non polar	33892256
Sambacin,2TMS,isomer #10	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	4062.9	Semi standard non polar	33892256
Sambacin,2TMS,isomer #2	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4042.2	Semi standard non polar	33892256
Sambacin,2TMS,isomer #3	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4044.1	Semi standard non polar	33892256
Sambacin,2TMS,isomer #4	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	4019.8	Semi standard non polar	33892256
Sambacin,2TMS,isomer #5	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4072.5	Semi standard non polar	33892256
Sambacin,2TMS,isomer #6	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4033.9	Semi standard non polar	33892256
Sambacin,2TMS,isomer #7	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	4021.5	Semi standard non polar	33892256
Sambacin,2TMS,isomer #8	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4088.9	Semi standard non polar	33892256
Sambacin,2TMS,isomer #9	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	4027.0	Semi standard non polar	33892256
Sambacin,3TMS,isomer #1	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4017.8	Semi standard non polar	33892256
Sambacin,3TMS,isomer #10	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	4010.1	Semi standard non polar	33892256
Sambacin,3TMS,isomer #2	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4016.1	Semi standard non polar	33892256
Sambacin,3TMS,isomer #3	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	4000.8	Semi standard non polar	33892256
Sambacin,3TMS,isomer #4	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	3994.8	Semi standard non polar	33892256
Sambacin,3TMS,isomer #5	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	3972.4	Semi standard non polar	33892256
Sambacin,3TMS,isomer #6	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	3970.4	Semi standard non polar	33892256
Sambacin,3TMS,isomer #7	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	4014.4	Semi standard non polar	33892256
Sambacin,3TMS,isomer #8	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	3998.2	Semi standard non polar	33892256
Sambacin,3TMS,isomer #9	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	3976.5	Semi standard non polar	33892256
Sambacin,4TMS,isomer #1	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]3C	3995.7	Semi standard non polar	33892256
Sambacin,4TMS,isomer #2	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]3C	3975.3	Semi standard non polar	33892256
Sambacin,4TMS,isomer #3	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	3974.3	Semi standard non polar	33892256
Sambacin,4TMS,isomer #4	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	3970.8	Semi standard non polar	33892256
Sambacin,4TMS,isomer #5	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]3C	3982.6	Semi standard non polar	33892256
Sambacin,1TBDMS,isomer #1	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4305.0	Semi standard non polar	33892256
Sambacin,1TBDMS,isomer #2	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4315.1	Semi standard non polar	33892256
Sambacin,1TBDMS,isomer #3	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4320.6	Semi standard non polar	33892256
Sambacin,1TBDMS,isomer #4	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4298.7	Semi standard non polar	33892256
Sambacin,1TBDMS,isomer #5	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4368.6	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #1	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3C	4490.4	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #10	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4489.1	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #2	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4444.0	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #3	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4446.2	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #4	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4433.7	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #5	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4495.5	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #6	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4428.1	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #7	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4425.6	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #8	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4501.9	Semi standard non polar	33892256
Sambacin,2TBDMS,isomer #9	C/C=C1C2=C\C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4427.0	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #1	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]3C	4609.4	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #10	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4609.2	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #2	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4620.7	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #3	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4611.8	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #4	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4567.5	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #5	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4559.5	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #6	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4557.5	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #7	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]3C	4601.9	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #8	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4610.5	Semi standard non polar	33892256
Sambacin,3TBDMS,isomer #9	C/C=C1C2=C/C(=O)OC[C@H]3[C@H]([C@@H](C)CO)C[C@@H](OC(=O)C\2=COC\1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3C	4549.9	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 - Sambacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9401480000-661a65feaf9c9b569944	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-4920127000-2bb0af31db3a72f71364	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambacin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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 - Sambacin 10V, Positive-QTOF	splash10-03ml-0619160000-f036eb29802f81b17dd0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 20V, Positive-QTOF	splash10-0wt9-0902000000-f1a5046c3ef56fb768dd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 40V, Positive-QTOF	splash10-0udi-1911000000-ce20f24a2f4baaa8a4e2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 10V, Negative-QTOF	splash10-066r-0938030000-94784cb203e181e70e06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 20V, Negative-QTOF	splash10-0c29-2619030000-1876874b77f4a87f31fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 40V, Negative-QTOF	splash10-0729-3931000000-241a816901f98cef5fd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 10V, Positive-QTOF	splash10-01r6-1209060000-326ddbdf5f31aff4e083	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 20V, Positive-QTOF	splash10-03dl-0009000000-9326e7939ed22be2ac7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 40V, Positive-QTOF	splash10-0adm-9108200000-106b614fa50279df3b78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 10V, Negative-QTOF	splash10-08i0-0109000000-8644e43bcc9dda07dcdb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 20V, Negative-QTOF	splash10-0bt9-5709030000-bd4bca30bbb509aedec7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambacin 40V, Negative-QTOF	splash10-0a4r-3009030000-4f092b77aace774eefd7	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018341

KNApSAcK ID

C00057604

Chemspider ID

35014684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752485

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 Sambacin (HMDB0038883)

MOL for HMDB0038883 (Sambacin)

3D MOL for HMDB0038883 (Sambacin)

3D SDF for HMDB0038883 (Sambacin)

3D-SDF for HMDB0038883 (Sambacin)

PDB for HMDB0038883 (Sambacin)

3D PDB for HMDB0038883 (Sambacin)

SMILES for HMDB0038883 (Sambacin)

INCHI for HMDB0038883 (Sambacin)

Structure for HMDB0038883 (Sambacin)

3D Structure for HMDB0038883 (Sambacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra