Hmdb loader

Showing metabocard for Sinalbine (HMDB0303664)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:40:36 UTC
Update Date2021-09-24 03:40:36 UTC
HMDB IDHMDB0303664
Secondary Accession NumbersNone
Metabolite Identification
Common NameSinalbine
Description{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303664 (Sinalbine)


  Mrv0541 02241217492D          

 49 50  0  0  0  0            999 V2000
    3.0048   -3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -5.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -4.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -5.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8614   -2.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 27  1  0  0  0  0
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 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  CHG  2  13  -1  46   1
M  END
Download

3D MOL for HMDB0303664 (Sinalbine)

HMDB0303664
     RDKit          3D
Sinalbine
 91 92  0  0  0  0  0  0  0  0999 V2000
   -4.4969    3.0933   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7742    0.9007   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.7434   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.4021   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -0.5810   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.3080   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.0487   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.0570    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.9617   -0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7193   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.4648    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.2208    0.7084 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4528   -0.4153    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.4012    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8105    3.3221   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2925    2.9796   -4.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3802    0.4050   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2252   -1.1191   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6118   -1.1433    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    1.4677   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.2763    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.3262    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.5471   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.3417   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.3412   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3284   -1.2322    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1320    1.4839    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1370   -0.3084    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.4749    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.5890    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -2.6946   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.8815   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.0472   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    1.2722    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5597    3.4224   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
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 27 28  1  0
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 36 37  2  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
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 46 47  1  0
 46 48  1  0
 48 49  1  0
 21  3  1  0
 37 31  1  0
 48 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 11 56  1  0
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 14 60  1  0
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 43 85  1  0
 44 86  1  6
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
M  CHG  2  13   1  26  -1
M  END
Download

3D SDF for HMDB0303664 (Sinalbine)


  Mrv0541 02241217492D          

 49 50  0  0  0  0            999 V2000
    3.0048   -3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -5.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -4.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -5.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -5.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -4.6058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8695   -6.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -2.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -1.9394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3761   -1.9394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7886   -2.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3761   -3.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4489   -3.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8614   -4.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -4.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -3.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    1.2294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8948    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
 18 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  1  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  CHG  2  13  -1  46   1
M  END
> <DATABASE_ID>
HMDB0303664

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1

> <INCHI_KEY>
NUXXPTJGCLKPIG-QKEJVQCISA-N

> <FORMULA>
C30H42N2O15S2

> <MOLECULAR_WEIGHT>
734.789

> <EXACT_MASS>
734.202660064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37644269041882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.5786884363970968

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498676278596433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6576391358880302

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5548337300453178

> <JCHEM_POLAR_SURFACE_AREA>
189.16999999999996

> <JCHEM_REFRACTIVITY>
91.00619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapine (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303664 (Sinalbine)

HMDB0303664
     RDKit          3D
Sinalbine
 91 92  0  0  0  0  0  0  0  0999 V2000
   -4.4969    3.0933   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414    2.0627   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    0.9007   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.7434   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.4021   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -0.5810   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.3080   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.0487   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.0570    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.9617   -0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.7193   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.4648    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.2208    0.7084 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4528   -0.4153    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.4012    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542   -0.8077   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -1.4044    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -1.2769    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -2.2836    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -3.4771    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -0.1056   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802    0.0217   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    3.3221   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    2.5965   -2.9040 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2925    2.9796   -4.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    3.1047   -3.2350 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4247    0.9130   -2.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.4558   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.4050   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0799    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.4790    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.7438    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.0237    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -1.0460    2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -1.3668    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    0.2191    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.4716    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    0.9346   -1.4330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.7822   -0.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7136   -0.5570   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.9119    0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9414   -2.3515    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -3.2230   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -0.5746   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2252   -1.1191   -0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    0.9567   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9486    1.4080   -1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.4742   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6498    2.8341   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.9539   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    2.7119   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.4962   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    1.5700   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.5338    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.2512   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    1.4973   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.2139   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.3742    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.3984    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -0.9522    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.3416    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.1433    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    1.4677   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.2763    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.3262    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.5471   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.3417   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.3412   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.3093    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137   -4.2847    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -3.3648    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -3.8518    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718    0.8799   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.9245    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.7056    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -2.4874    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -3.0326    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -1.2322    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.9812    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    1.4839    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.3282    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.3084    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.4749    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.5890    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -2.6946   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.8815   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.0472   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    1.2722    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    0.6826   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.4151   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    3.4224   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 23 24  2  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 21  3  1  0
 37 31  1  0
 48 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 39 81  1  1
 41 82  1  1
 42 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  6
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
M  CHG  2  13   1  26  -1
M  END
Download

PDB for HMDB0303664 (Sinalbine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.609  -6.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.275  -7.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.275  -9.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.609  -9.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.943  -9.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.943  -7.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.942  -9.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.608  -9.161   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.274  -9.931   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.060  -9.161   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      -2.393  -9.931   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -3.727 -10.701   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.163  -8.597   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.623 -11.265   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.608  -4.954   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.838  -3.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.702  -3.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.472  -4.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.702  -6.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.838  -6.287   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       1.608  -7.621   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -1.472  -7.621   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.012  -4.954   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.472  -2.286   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.608  -2.286   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.838  -0.953   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.276  -6.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.000   5.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.333   4.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.333   3.065   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.000   2.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.334   3.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.334   4.605   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.667   2.295   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.667   0.755   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.667   5.375   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.000   6.915   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.334   7.685   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.668   2.295   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.001   3.065   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.335   2.295   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.669   3.065   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.002   2.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.336   3.065   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.335   0.755   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       9.670   2.295   0.000  0.00  0.00           N+1
HETATM   47  C   UNK     0      11.004   3.065   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.670   0.755   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.004   1.525   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1   27                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   16   20                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   15   21                                                  
CONECT   21    8   20                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
CONECT   27    6                                                            
CONECT   28   29   33   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   28                                                       
CONECT   34   30   35                                                       
CONECT   35   34                                                            
CONECT   36   29                                                            
CONECT   37   28   38                                                       
CONECT   38   37                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   46                                                       
CONECT   45   41                                                            
CONECT   46   44   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END
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3D PDB for HMDB0303664 (Sinalbine)

COMPND    HMDB0303664
HETATM    1  C1  UNL     1      -4.497   3.093  -1.687  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.341   2.063  -1.249  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.774   0.901  -0.761  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.392   0.743  -0.701  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.821  -0.402  -0.220  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.384  -0.581  -0.151  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.511   0.308  -0.530  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.918   0.049  -0.427  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.355  -1.057   0.038  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.875   0.962  -0.816  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.239   0.719  -0.718  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.737   0.465   0.679  1.00  0.00           C  
HETATM   13  N1  UNL     1       5.163   0.221   0.708  1.00  0.00           N1+
HETATM   14  C10 UNL     1       5.453  -0.415   2.000  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.948   1.401   0.504  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.454  -0.808  -0.297  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.672  -1.404   0.206  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.027  -1.277   0.159  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.899  -2.284   0.587  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.340  -3.477   1.088  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.605  -0.106  -0.333  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.980   0.022  -0.381  1.00  0.00           O  
HETATM   23  O6  UNL     1       2.810   3.322  -1.670  1.00  0.00           O  
HETATM   24  S1  UNL     1       2.353   2.596  -2.904  1.00  0.00           S  
HETATM   25  O7  UNL     1       3.292   2.980  -4.011  1.00  0.00           O  
HETATM   26  O8  UNL     1       0.790   3.105  -3.235  1.00  0.00           O1-
HETATM   27  O9  UNL     1       2.425   0.913  -2.665  1.00  0.00           O  
HETATM   28  N2  UNL     1       2.463   0.456  -1.370  1.00  0.00           N  
HETATM   29  C17 UNL     1       1.380   0.405  -0.672  1.00  0.00           C  
HETATM   30  C18 UNL     1       1.383  -0.080   0.721  1.00  0.00           C  
HETATM   31  C19 UNL     1       2.726  -0.479   1.186  1.00  0.00           C  
HETATM   32  C20 UNL     1       3.252  -1.744   1.065  1.00  0.00           C  
HETATM   33  C21 UNL     1       4.519  -2.024   1.530  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.296  -1.046   2.130  1.00  0.00           C  
HETATM   35  O10 UNL     1       6.586  -1.367   2.594  1.00  0.00           O  
HETATM   36  C23 UNL     1       4.782   0.219   2.256  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.521   0.472   1.786  1.00  0.00           C  
HETATM   38  S2  UNL     1      -0.122   0.935  -1.433  1.00  0.00           S  
HETATM   39  C25 UNL     1      -1.542   0.782  -0.277  1.00  0.00           C  
HETATM   40  O11 UNL     1      -1.714  -0.557  -0.047  1.00  0.00           O  
HETATM   41  C26 UNL     1      -2.927  -0.912   0.492  1.00  0.00           C  
HETATM   42  C27 UNL     1      -2.941  -2.351   0.892  1.00  0.00           C  
HETATM   43  O12 UNL     1      -2.713  -3.223  -0.154  1.00  0.00           O  
HETATM   44  C28 UNL     1      -3.998  -0.575  -0.527  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.225  -1.119  -0.217  1.00  0.00           O  
HETATM   46  C29 UNL     1      -4.039   0.957  -0.565  1.00  0.00           C  
HETATM   47  O14 UNL     1      -4.949   1.408  -1.524  1.00  0.00           O  
HETATM   48  C30 UNL     1      -2.692   1.474  -0.925  1.00  0.00           C  
HETATM   49  O15 UNL     1      -2.650   2.834  -0.540  1.00  0.00           O  
HETATM   50  H1  UNL     1      -5.078   3.954  -2.089  1.00  0.00           H  
HETATM   51  H2  UNL     1      -3.784   2.712  -2.443  1.00  0.00           H  
HETATM   52  H3  UNL     1      -3.907   3.496  -0.833  1.00  0.00           H  
HETATM   53  H4  UNL     1      -2.815   1.570  -1.052  1.00  0.00           H  
HETATM   54  H5  UNL     1      -0.991  -1.534   0.249  1.00  0.00           H  
HETATM   55  H6  UNL     1      -0.828   1.251  -0.926  1.00  0.00           H  
HETATM   56  H7  UNL     1       3.871   1.497  -1.175  1.00  0.00           H  
HETATM   57  H8  UNL     1       3.447  -0.214  -1.320  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.569   1.374   1.317  1.00  0.00           H  
HETATM   59  H10 UNL     1       3.264  -0.398   1.181  1.00  0.00           H  
HETATM   60  H11 UNL     1       6.410  -0.952   1.985  1.00  0.00           H  
HETATM   61  H12 UNL     1       5.384   0.342   2.812  1.00  0.00           H  
HETATM   62  H13 UNL     1       4.612  -1.143   2.160  1.00  0.00           H  
HETATM   63  H14 UNL     1       6.188   1.468  -0.586  1.00  0.00           H  
HETATM   64  H15 UNL     1       6.936   1.276   1.010  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.473   2.326   0.842  1.00  0.00           H  
HETATM   66  H17 UNL     1       4.623  -1.547  -0.236  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.507  -0.342  -1.291  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.396  -1.341  -0.017  1.00  0.00           H  
HETATM   69  H20 UNL     1      -3.220  -2.309   0.586  1.00  0.00           H  
HETATM   70  H21 UNL     1      -6.114  -4.285   1.151  1.00  0.00           H  
HETATM   71  H22 UNL     1      -4.928  -3.365   2.115  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.543  -3.852   0.406  1.00  0.00           H  
HETATM   73  H24 UNL     1      -7.372   0.880  -0.741  1.00  0.00           H  
HETATM   74  H25 UNL     1       0.644  -0.924   0.783  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.008   0.706   1.421  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.633  -2.487   0.598  1.00  0.00           H  
HETATM   77  H28 UNL     1       4.942  -3.033   1.435  1.00  0.00           H  
HETATM   78  H29 UNL     1       7.328  -1.232   1.891  1.00  0.00           H  
HETATM   79  H30 UNL     1       5.379   0.981   2.720  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.132   1.484   1.897  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.290   1.328   0.678  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.137  -0.308   1.400  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.226  -2.475   1.730  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.951  -2.589   1.339  1.00  0.00           H  
HETATM   85  H36 UNL     1      -2.554  -2.695  -0.967  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.634  -0.881  -1.536  1.00  0.00           H  
HETATM   87  H38 UNL     1      -5.262  -2.047  -0.600  1.00  0.00           H  
HETATM   88  H39 UNL     1      -4.358   1.272   0.470  1.00  0.00           H  
HETATM   89  H40 UNL     1      -5.577   0.683  -1.813  1.00  0.00           H  
HETATM   90  H41 UNL     1      -2.586   1.415  -2.032  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.560   3.422  -1.330  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   53
CONECT    5    6   17   17
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   15   16
CONECT   14   60   61   62
CONECT   15   63   64   65
CONECT   16   66   67   68
CONECT   17   18   69
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   70   71   72
CONECT   21   22
CONECT   22   73
CONECT   23   24   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   29
CONECT   29   30   38
CONECT   30   31   74   75
CONECT   31   32   32   37
CONECT   32   33   76
CONECT   33   34   34   77
CONECT   34   35   36
CONECT   35   78
CONECT   36   37   37   79
CONECT   37   80
CONECT   38   39
CONECT   39   40   48   81
CONECT   40   41
CONECT   41   42   44   82
CONECT   42   43   83   84
CONECT   43   85
CONECT   44   45   46   86
CONECT   45   87
CONECT   46   47   48   88
CONECT   47   89
CONECT   48   49   90
CONECT   49   91
END
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SMILES for HMDB0303664 (Sinalbine)

COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for HMDB0303664 (Sinalbine)

InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olateGenerator
{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acidGenerator
{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olateGenerator
{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acidGenerator
Chemical FormulaC30H42N2O15S2
Average Molecular Weight734.789
Monoisotopic Molecular Weight734.202660064
IUPAC Name(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
Traditional Namesinapine (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1
InChI KeyNUXXPTJGCLKPIG-QKEJVQCISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • S-glycosyl compound
  • Glycosyl compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Monothioacetal
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organosulfur compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.18ALOGPS
logP-2.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)-0.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.17 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.01 m³·mol⁻¹ChemAxon
Polarizability38.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+256.2432859911
AllCCS[M+H-H2O]+255.95532859911
AllCCS[M+Na]+256.51332859911
AllCCS[M+NH4]+256.45932859911
AllCCS[M-H]-245.29132859911
AllCCS[M+Na-2H]-248.0832859911
AllCCS[M+HCOO]-251.20332859911
DeepCCS[M+H]+237.51330932474
DeepCCS[M-H]-234.82730932474
DeepCCS[M-2H]-271.62730932474
DeepCCS[M+Na]+247.02530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sinalbine,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O3291.0Semi standard non polar33892256
Sinalbine,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O3471.5Standard non polar33892256
Sinalbine,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O5206.7Standard polar33892256
Sinalbine,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C3194.6Semi standard non polar33892256
Sinalbine,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C3398.9Standard non polar33892256
Sinalbine,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C5253.9Standard polar33892256
Sinalbine,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3198.4Semi standard non polar33892256
Sinalbine,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3439.4Standard non polar33892256
Sinalbine,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O5426.2Standard polar33892256
Sinalbine,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3194.3Semi standard non polar33892256
Sinalbine,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3447.1Standard non polar33892256
Sinalbine,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O5345.8Standard polar33892256
Sinalbine,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3198.7Semi standard non polar33892256
Sinalbine,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3457.7Standard non polar33892256
Sinalbine,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C5377.5Standard polar33892256
Sinalbine,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13276.5Semi standard non polar33892256
Sinalbine,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C13425.2Standard non polar33892256
Sinalbine,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C15084.1Standard polar33892256
Sinalbine,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13310.4Semi standard non polar33892256
Sinalbine,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13410.5Standard non polar33892256
Sinalbine,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C15064.4Standard polar33892256
Sinalbine,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13303.8Semi standard non polar33892256
Sinalbine,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13402.0Standard non polar33892256
Sinalbine,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C15123.4Standard polar33892256
Sinalbine,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO3194.2Semi standard non polar33892256
Sinalbine,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO3391.4Standard non polar33892256
Sinalbine,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO5263.5Standard polar33892256
Sinalbine,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O3201.0Semi standard non polar33892256
Sinalbine,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O3381.8Standard non polar33892256
Sinalbine,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O5313.7Standard polar33892256
Sinalbine,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3252.5Semi standard non polar33892256
Sinalbine,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3474.8Standard non polar33892256
Sinalbine,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O4784.7Standard polar33892256
Sinalbine,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C3182.8Semi standard non polar33892256
Sinalbine,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C3410.2Standard non polar33892256
Sinalbine,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C4819.5Standard polar33892256
Sinalbine,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3251.1Semi standard non polar33892256
Sinalbine,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3481.9Standard non polar33892256
Sinalbine,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O4724.6Standard polar33892256
Sinalbine,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3222.1Semi standard non polar33892256
Sinalbine,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3491.8Standard non polar33892256
Sinalbine,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C4746.1Standard polar33892256
Sinalbine,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3172.1Semi standard non polar33892256
Sinalbine,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3459.2Standard non polar33892256
Sinalbine,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O4903.1Standard polar33892256
Sinalbine,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3172.4Semi standard non polar33892256
Sinalbine,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3467.6Standard non polar33892256
Sinalbine,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C4858.9Standard polar33892256
Sinalbine,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3177.7Semi standard non polar33892256
Sinalbine,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3471.0Standard non polar33892256
Sinalbine,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C4851.8Standard polar33892256
Sinalbine,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13245.5Semi standard non polar33892256
Sinalbine,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C13434.7Standard non polar33892256
Sinalbine,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C14652.6Standard polar33892256
Sinalbine,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13246.1Semi standard non polar33892256
Sinalbine,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C13429.5Standard non polar33892256
Sinalbine,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C14652.1Standard polar33892256
Sinalbine,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13274.3Semi standard non polar33892256
Sinalbine,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13418.0Standard non polar33892256
Sinalbine,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C14693.1Standard polar33892256
Sinalbine,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3242.4Semi standard non polar33892256
Sinalbine,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3470.9Standard non polar33892256
Sinalbine,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O4394.4Standard polar33892256
Sinalbine,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3229.4Semi standard non polar33892256
Sinalbine,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3482.6Standard non polar33892256
Sinalbine,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C4350.3Standard polar33892256
Sinalbine,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3229.1Semi standard non polar33892256
Sinalbine,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3479.9Standard non polar33892256
Sinalbine,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C4359.1Standard polar33892256
Sinalbine,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3177.6Semi standard non polar33892256
Sinalbine,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3465.6Standard non polar33892256
Sinalbine,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C4483.3Standard polar33892256
Sinalbine,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13261.4Semi standard non polar33892256
Sinalbine,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C13434.0Standard non polar33892256
Sinalbine,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C14319.2Standard polar33892256
Sinalbine,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3219.7Semi standard non polar33892256
Sinalbine,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3477.1Standard non polar33892256
Sinalbine,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C4045.6Standard polar33892256
Sinalbine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O3810.1Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O3947.2Standard non polar33892256
Sinalbine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O5149.3Standard polar33892256
Sinalbine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3632.1Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3919.3Standard non polar33892256
Sinalbine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C5152.1Standard polar33892256
Sinalbine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3654.8Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3937.8Standard non polar33892256
Sinalbine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O5284.7Standard polar33892256
Sinalbine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3646.8Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3945.5Standard non polar33892256
Sinalbine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O5220.9Standard polar33892256
Sinalbine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3634.0Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3954.3Standard non polar33892256
Sinalbine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C5241.3Standard polar33892256
Sinalbine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C13770.3Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C13927.6Standard non polar33892256
Sinalbine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C15048.3Standard polar33892256
Sinalbine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C13814.0Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C13916.0Standard non polar33892256
Sinalbine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C15033.7Standard polar33892256
Sinalbine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13805.9Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13905.1Standard non polar33892256
Sinalbine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C15084.5Standard polar33892256
Sinalbine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO3626.8Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO3915.1Standard non polar33892256
Sinalbine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@@H]1CO5155.0Standard polar33892256
Sinalbine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O3651.3Semi standard non polar33892256
Sinalbine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O3904.1Standard non polar33892256
Sinalbine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O5198.3Standard polar33892256
Sinalbine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3965.0Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4175.1Standard non polar33892256
Sinalbine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4810.9Standard polar33892256
Sinalbine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C3762.2Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C4151.8Standard non polar33892256
Sinalbine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C4811.3Standard polar33892256
Sinalbine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3937.9Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4184.6Standard non polar33892256
Sinalbine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4770.2Standard polar33892256
Sinalbine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3916.7Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4193.3Standard non polar33892256
Sinalbine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4784.0Standard polar33892256
Sinalbine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3775.1Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4176.4Standard non polar33892256
Sinalbine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4876.2Standard polar33892256
Sinalbine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3766.9Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4184.8Standard non polar33892256
Sinalbine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4833.8Standard polar33892256
Sinalbine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3776.4Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4187.6Standard non polar33892256
Sinalbine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4839.8Standard polar33892256
Sinalbine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O)C=C13906.7Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O)C=C14156.0Standard non polar33892256
Sinalbine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O)C=C14713.0Standard polar33892256
Sinalbine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13932.1Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14151.9Standard non polar33892256
Sinalbine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14701.1Standard polar33892256
Sinalbine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13949.2Semi standard non polar33892256
Sinalbine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14139.4Standard non polar33892256
Sinalbine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C14738.8Standard polar33892256
Sinalbine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4092.4Semi standard non polar33892256
Sinalbine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4346.0Standard non polar33892256
Sinalbine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4487.7Standard polar33892256
Sinalbine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4070.1Semi standard non polar33892256
Sinalbine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4359.3Standard non polar33892256
Sinalbine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4447.0Standard polar33892256
Sinalbine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4073.0Semi standard non polar33892256
Sinalbine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4357.1Standard non polar33892256
Sinalbine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=N\OS(=O)(=O)[O-])[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4465.7Standard polar33892256
Sinalbine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[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)C3920.1Semi standard non polar33892256
Sinalbine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[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)C4363.8Standard non polar33892256
Sinalbine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](S/C(CC2=CC=C(O)C=C2)=N\OS(=O)(=O)[O-])[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)C4522.4Standard polar33892256
Sinalbine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C14066.7Semi standard non polar33892256
Sinalbine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C14321.9Standard non polar33892256
Sinalbine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C14430.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017754
KNApSAcK IDNot Available
Chemspider ID32701757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available