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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:18 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029893

Secondary Accession Numbers

HMDB29893

Metabolite Identification

Common Name

Sucrose octaacetate

Description

Sucrose octaacetate 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. Sucrose octaacetate is a bitter and odorless tasting compound. Based on a literature review a significant number of articles have been published on Sucrose octaacetate.

Structure

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


  Mrv0541 05061304532D          

 47 48  0  0  0  0            999 V2000
    4.6609    6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    7.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    8.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    4.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END

HMDB0029893
     RDKit          3D
Sucrose octaacetate
 85 86  0  0  0  0  0  0  0  0999 V2000
   -1.2586    5.0021   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304532D          

 47 48  0  0  0  0            999 V2000
    4.6609    6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    8.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    2.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    7.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    4.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    7.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  2  0  0  0  0
 30 13  2  0  0  0  0
 31 14  2  0  0  0  0
 32 15  2  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 18  2  0  0  0  0
 36 19  2  0  0  0  0
 37  9  1  0  0  0  0
 37 12  1  0  0  0  0
 38 10  1  0  0  0  0
 38 13  1  0  0  0  0
 39 11  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 40 22  1  0  0  0  0
 41 16  1  0  0  0  0
 41 23  1  0  0  0  0
 42 17  1  0  0  0  0
 42 24  1  0  0  0  0
 43 18  1  0  0  0  0
 43 25  1  0  0  0  0
 44 19  1  0  0  0  0
 44 26  1  0  0  0  0
 45 20  1  0  0  0  0
 45 27  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029893

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3

> <INCHI_KEY>
ZIJKGAXBCRWEOL-UHFFFAOYSA-N

> <FORMULA>
C28H38O19

> <MOLECULAR_WEIGHT>
678.5899

> <EXACT_MASS>
678.200729034

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.41901080966771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.9998316810000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9808503967040854

> <JCHEM_POLAR_SURFACE_AREA>
238.08999999999986

> <JCHEM_REFRACTIVITY>
141.9860999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose octaacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029893
     RDKit          3D
Sucrose octaacetate
 85 86  0  0  0  0  0  0  0  0999 V2000
   -1.2586    5.0021   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    3.8425   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    3.1173   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.5004    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.4228    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.0614    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    0.7604    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.2395    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.1745   -1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.2220   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.6360   -2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.7263   -3.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0888   -4.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    1.1845   -5.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.3243   -5.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.0286   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.8612   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.5442    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.9336    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -3.6809    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -5.1479    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -3.1464    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.5889   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.8556    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.5652    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    1.9143    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981    1.9588   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.2256   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.4824    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    2.7923    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    3.1598    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.7112    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4502    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -1.9652   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -3.1872   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -3.6796   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -3.9124   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.2852    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.4640    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.3397    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -4.5799    2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.9991    3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.0209    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.4298    2.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    0.8037    2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610    1.2824    3.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    0.7114    1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    5.7456   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    5.4707   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    4.6989   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.4574    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.5457    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.0872   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.4565    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.1675   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.5528   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.1834   -5.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    1.6607   -6.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.8525   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.3427   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.3393    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -1.1340    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -5.4305    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -5.6151    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -5.4919    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    1.0178   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    2.9519    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    1.2590    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.8337    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.1938   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    3.9925    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    3.4800    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    2.3066    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -2.2588    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -4.1922   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -2.8201   -3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.4508   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.2243    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -4.3781    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -4.8384    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -5.4217    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.0051    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.4963    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423    0.5166    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931    2.1847    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
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 29 30  1  0
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 30 32  2  0
  8 33  1  0
 33 34  1  0
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 43 44  1  0
 44 45  1  0
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 45 47  2  0
 43  6  1  0
 28 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
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 11 55  1  0
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 17 60  1  0
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 31 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 36 75  1  0
 36 76  1  0
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 38 78  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 43 82  1  0
 46 83  1  0
 46 84  1  0
 46 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.700  11.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.745  -0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.090   5.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.736  15.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.184   2.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.693  14.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.892  10.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.567   8.729   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.212  13.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.397   3.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.042   8.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.194  11.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.118   0.907   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.060   6.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.230  15.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.279   3.721   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.338  13.355   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.416   9.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.103   8.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.181  12.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.675  12.714   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.842   4.806   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.645  11.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.120  10.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.627   9.785   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.164  10.609   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.413   1.068   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.447   6.215   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.754  16.788   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.905   5.128   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.844  13.675   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.447   8.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.958   9.283   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.718  13.218   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.023   2.153   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.535   8.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.199  14.179   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.747   3.560   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.138  11.890   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.090   8.961   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.783   6.747   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.657  10.929   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.826   6.271   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.103   8.320   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7   18                                                            
CONECT    8   19                                                            
CONECT    9   20   37                                                       
CONECT   10   21   38                                                       
CONECT   11   28   39                                                       
CONECT   12    1   29   37                                                  
CONECT   13    2   30   38                                                  
CONECT   14    3   31   39                                                  
CONECT   15    4   32   40                                                  
CONECT   16    5   33   41                                                  
CONECT   17    6   34   42                                                  
CONECT   18    7   35   43                                                  
CONECT   19    8   36   44                                                  
CONECT   20    9   22   45                                                  
CONECT   21   10   23   46                                                  
CONECT   22   20   24   40                                                  
CONECT   23   21   26   41                                                  
CONECT   24   22   25   42                                                  
CONECT   25   24   27   43                                                  
CONECT   26   23   28   44                                                  
CONECT   27   25   45   47                                                  
CONECT   28   11   26   46   47                                             
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37    9   12                                                       
CONECT   38   10   13                                                       
CONECT   39   11   14                                                       
CONECT   40   15   22                                                       
CONECT   41   16   23                                                       
CONECT   42   17   24                                                       
CONECT   43   18   25                                                       
CONECT   44   19   26                                                       
CONECT   45   20   27                                                       
CONECT   46   21   28                                                       
CONECT   47   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

COMPND    HMDB0029893
HETATM    1  C1  UNL     1      -1.259   5.002  -1.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.038   3.843  -0.704  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.577   3.117  -1.585  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.219   3.500   0.611  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.944   2.423   1.099  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.454   1.061   0.664  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.180   0.760   1.052  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.631  -0.239   0.247  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.381   0.175  -1.032  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.939   0.222  -1.425  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.887   0.636  -2.917  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.148   0.726  -3.489  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.245   1.089  -4.821  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.592   1.185  -5.431  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.198   1.324  -5.468  1.00  0.00           O  
HETATM   16  O7  UNL     1       1.533  -1.029  -1.326  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.856  -0.861  -1.054  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.273  -1.544   0.253  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.030  -2.934   0.193  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.363  -3.681   1.313  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.139  -5.148   1.330  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.857  -3.146   2.329  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.192   0.589  -0.924  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.989   0.856   0.218  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.159   1.565   0.026  1.00  0.00           C  
HETATM   26  C16 UNL     1       6.086   1.914   1.131  1.00  0.00           C  
HETATM   27  O11 UNL     1       5.498   1.959  -1.137  1.00  0.00           O  
HETATM   28  C17 UNL     1       1.805   1.226  -0.755  1.00  0.00           C  
HETATM   29  O12 UNL     1       1.542   1.482   0.593  1.00  0.00           O  
HETATM   30  C18 UNL     1       1.338   2.792   0.992  1.00  0.00           C  
HETATM   31  C19 UNL     1       1.051   3.160   2.403  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.397   3.711   0.137  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.531  -1.450   0.328  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.902  -1.965  -0.915  1.00  0.00           O  
HETATM   35  C21 UNL     1      -1.552  -3.187  -1.433  1.00  0.00           C  
HETATM   36  C22 UNL     1      -1.980  -3.680  -2.767  1.00  0.00           C  
HETATM   37  O15 UNL     1      -0.835  -3.912  -0.733  1.00  0.00           O  
HETATM   38  C23 UNL     1      -2.687  -1.285   1.289  1.00  0.00           C  
HETATM   39  O16 UNL     1      -3.427  -2.464   1.283  1.00  0.00           O  
HETATM   40  C24 UNL     1      -3.561  -3.340   2.331  1.00  0.00           C  
HETATM   41  C25 UNL     1      -4.349  -4.580   2.303  1.00  0.00           C  
HETATM   42  O17 UNL     1      -2.946  -2.999   3.348  1.00  0.00           O  
HETATM   43  C26 UNL     1      -3.442  -0.021   1.126  1.00  0.00           C  
HETATM   44  O18 UNL     1      -3.940   0.430   2.373  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.269   0.804   2.524  1.00  0.00           C  
HETATM   46  C28 UNL     1      -5.861   1.282   3.788  1.00  0.00           C  
HETATM   47  O19 UNL     1      -5.986   0.711   1.478  1.00  0.00           O  
HETATM   48  H1  UNL     1      -1.983   5.746  -1.631  1.00  0.00           H  
HETATM   49  H2  UNL     1      -0.630   5.471  -0.422  1.00  0.00           H  
HETATM   50  H3  UNL     1      -0.594   4.699  -2.029  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.908   2.457   2.221  1.00  0.00           H  
HETATM   52  H5  UNL     1      -4.002   2.546   0.756  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.434   1.087  -0.465  1.00  0.00           H  
HETATM   54  H7  UNL     1       0.373  -0.457   0.713  1.00  0.00           H  
HETATM   55  H8  UNL     1       0.316  -0.167  -3.453  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.273   1.553  -3.014  1.00  0.00           H  
HETATM   57  H10 UNL     1       4.035   0.183  -5.550  1.00  0.00           H  
HETATM   58  H11 UNL     1       3.464   1.661  -6.441  1.00  0.00           H  
HETATM   59  H12 UNL     1       4.193   1.853  -4.806  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.417  -1.343  -1.913  1.00  0.00           H  
HETATM   61  H14 UNL     1       4.312  -1.339   0.506  1.00  0.00           H  
HETATM   62  H15 UNL     1       2.641  -1.134   1.066  1.00  0.00           H  
HETATM   63  H16 UNL     1       2.553  -5.431   0.439  1.00  0.00           H  
HETATM   64  H17 UNL     1       4.164  -5.615   1.307  1.00  0.00           H  
HETATM   65  H18 UNL     1       2.665  -5.492   2.275  1.00  0.00           H  
HETATM   66  H19 UNL     1       3.683   1.018  -1.800  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.450   2.952   0.933  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.973   1.259   1.127  1.00  0.00           H  
HETATM   69  H22 UNL     1       5.598   1.834   2.122  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.785   2.194  -1.337  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.706   3.992   2.718  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.008   3.480   2.523  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.305   2.307   3.097  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.901  -2.259   0.766  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.138  -4.192  -3.300  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.346  -2.820  -3.391  1.00  0.00           H  
HETATM   77  H30 UNL     1      -2.750  -4.451  -2.609  1.00  0.00           H  
HETATM   78  H31 UNL     1      -2.244  -1.224   2.311  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.268  -4.378   1.688  1.00  0.00           H  
HETATM   80  H33 UNL     1      -4.674  -4.838   3.323  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.836  -5.422   1.828  1.00  0.00           H  
HETATM   82  H35 UNL     1      -4.248  -0.005   0.409  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.088   1.496   4.533  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.542   0.517   4.218  1.00  0.00           H  
HETATM   85  H38 UNL     1      -6.493   2.185   3.628  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   51   52
CONECT    6    7   43   53
CONECT    7    8
CONECT    8    9   33   54
CONECT    9   10
CONECT   10   11   16   28
CONECT   11   12   55   56
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   57   58   59
CONECT   16   17
CONECT   17   18   23   60
CONECT   18   19   61   62
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   63   64   65
CONECT   23   24   28   66
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   67   68   69
CONECT   28   29   70
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   71   72   73
CONECT   33   34   38   74
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   75   76   77
CONECT   38   39   43   78
CONECT   39   40
CONECT   40   41   42   42
CONECT   41   79   80   81
CONECT   43   44   82
CONECT   44   45
CONECT   45   46   47   47
CONECT   46   83   84   85
END

HMDB0029893
     RDKit          3D
Sucrose octaacetate
 85 86  0  0  0  0  0  0  0  0999 V2000
   -1.2586    5.0021   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    3.8425   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    3.1173   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.5004    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.4228    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.0614    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    0.7604    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.2395    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.1745   -1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.2220   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.6360   -2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.7263   -3.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.0888   -4.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    1.1845   -5.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.3243   -5.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.0286   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.8612   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.5442    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.9336    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -3.6809    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -5.1479    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -3.1464    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.5889   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.8556    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.5652    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    1.9143    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981    1.9588   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.2256   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.4824    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    2.7923    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    3.1598    2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    3.7112    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4502    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -1.9652   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -3.1872   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -3.6796   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -3.9124   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.2852    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.4640    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.3397    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -4.5799    2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.9991    3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.0209    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    0.4298    2.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    0.8037    2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610    1.2824    3.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    0.7114    1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    5.7456   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    5.4707   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    4.6989   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.4574    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.5457    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.0872   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.4565    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.1675   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.5528   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.1834   -5.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    1.6607   -6.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.8525   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.3427   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.3393    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -1.1340    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -5.4305    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -5.6151    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -5.4919    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    1.0178   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    2.9519    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    1.2590    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.8337    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.1938   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    3.9925    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    3.4800    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    2.3066    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -2.2588    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -4.1922   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -2.8201   -3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.4508   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.2243    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -4.3781    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -4.8384    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -5.4217    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.0051    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.4963    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423    0.5166    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931    2.1847    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43  6  1  0
 28 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  8 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
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 26 68  1  0
 26 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 43 82  1  0
 46 83  1  0
 46 84  1  0
 46 85  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sucrose octaacetic acid	Generator
Sucrose octa acetate	MeSH
Sucrose octaacetate, ((alpha-D)-fructofuranosyl)-isomer	MeSH
D-(+)-Sucrose octaacetate	HMDB
FEMA 3038	HMDB
Octaacetyl sucrose	HMDB
Octaacetylsucrose	HMDB
Saccharose octaacetate	HMDB
SOA	HMDB
Sucrose, octaacetate	HMDB
[3,4-Bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetic acid	Generator
Sucrose octaacetate	MeSH

Chemical Formula

C₂₈H₃₈O₁₉

Average Molecular Weight

678.5899

Monoisotopic Molecular Weight

678.200729034

IUPAC Name

[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

Traditional Name

sucrose octaacetate

CAS Registry Number

126-14-7

SMILES

CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3

InChI Key

ZIJKGAXBCRWEOL-UHFFFAOYSA-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
Disaccharide
C-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0029893)
Cytoplasm (HMDB: HMDB0029893)

Source

Endogenous

Endogenous (HMDB: HMDB0029893)

Exogenous

Food

Food (HMDB: HMDB0029893)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0029893)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	84 °C	Not Available
Boiling Point	260.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.91 mg/mL	Not Available
LogP	1.440 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.06	ALOGPS
logP	-1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	238.09 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	141.99 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.255	31661259
DarkChem	[M-H]-	240.022	31661259
DeepCCS	[M+H]+	236.928	30932474
DeepCCS	[M-H]-	234.554	30932474
DeepCCS	[M-2H]-	267.756	30932474
DeepCCS	[M+Na]+	242.668	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.6	32859911
AllCCS	[M+NH4]+	245.7	32859911
AllCCS	[M+Na]+	245.9	32859911
AllCCS	[M-H]-	247.9	32859911
AllCCS	[M+Na-2H]-	251.0	32859911
AllCCS	[M+HCOO]-	254.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucrose octaacetate	CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O	5716.6	Standard polar	33892256
Sucrose octaacetate	CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O	3232.8	Standard non polar	33892256
Sucrose octaacetate	CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O	3641.9	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 - Sucrose octaacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0001009000-c4144ca7fc92e8fc5138	2017-09-01	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 - Sucrose octaacetate 10V, Positive-QTOF	splash10-000b-0049000000-450386eacd78bc238cf6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Positive-QTOF	splash10-0a4s-0049000000-08a76318f1cd77011adf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Positive-QTOF	splash10-052r-4079000000-eef17d0a50f051689354	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Negative-QTOF	splash10-0571-5019004000-f89cf0adfb0f895ce9b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Negative-QTOF	splash10-0a4s-8069201000-88d2fff078bf6e235a18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Negative-QTOF	splash10-0a4i-9015000000-97cf1b3c501534cec0e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Negative-QTOF	splash10-056r-6002039000-a194f382eafa3df446c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Negative-QTOF	splash10-0a4i-9000021000-da4c192ebe2635a47f43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Negative-QTOF	splash10-0a4i-9011010000-5a409e573a15eb289e5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 10V, Positive-QTOF	splash10-05r9-0000019000-078bd2afe52a8a964e7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 20V, Positive-QTOF	splash10-029b-0400049000-2547bea18ce5b43c9a65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose octaacetate 40V, Positive-QTOF	splash10-00di-1091002000-c6459fb344e42d7be53b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001132

KNApSAcK ID

Not Available

Chemspider ID

190652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sucrose octaacetate

METLIN ID

Not Available

PubChem Compound

219904

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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

Showing metabocard for Sucrose octaacetate (HMDB0029893)

MOL for HMDB0029893 (Sucrose octaacetate)

3D MOL for HMDB0029893 (Sucrose octaacetate)

3D SDF for HMDB0029893 (Sucrose octaacetate)

3D-SDF for HMDB0029893 (Sucrose octaacetate)

PDB for HMDB0029893 (Sucrose octaacetate)

3D PDB for HMDB0029893 (Sucrose octaacetate)

SMILES for HMDB0029893 (Sucrose octaacetate)

INCHI for HMDB0029893 (Sucrose octaacetate)

Structure for HMDB0029893 (Sucrose octaacetate)

3D Structure for HMDB0029893 (Sucrose octaacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra