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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:54 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037136

Secondary Accession Numbers

HMDB37136

Metabolite Identification

Common Name

Sucrose acetate isobutyrate

Description

Sucrose acetate isobutyrate 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. Based on a literature review very few articles have been published on Sucrose acetate isobutyrate.

Structure

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


  Mrv0541 05061309352D          

 59 60  0  0  0  0            999 V2000
    0.7776    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8712    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    8.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    6.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2037    5.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665    7.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615    5.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7948    4.8603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0289    5.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8810    4.0399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9427    4.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1890    3.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6880    3.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6514    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4501    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    4.4334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1005    4.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6202    8.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    7.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    6.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3638    4.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    2.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817    3.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    6.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    4.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    5.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    5.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826    5.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    3.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028    3.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    3.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    5.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  1  0  0  0
 27 16  1  6  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 31  1  0  0  0  0
 40 17  1  1  0  0  0
 40 32  1  0  0  0  0
 41 24  2  0  0  0  0
 42 25  2  0  0  0  0
 43 33  2  0  0  0  0
 44 34  2  0  0  0  0
 45 35  2  0  0  0  0
 46 36  2  0  0  0  0
 47 37  2  0  0  0  0
 48 38  2  0  0  0  0
 49 15  1  0  0  0  0
 49 24  1  0  0  0  0
 50 16  1  0  0  0  0
 50 33  1  0  0  0  0
 51 17  1  0  0  0  0
 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 52 39  1  0  0  0  0
 28 53  1  6  0  0  0
 53 34  1  0  0  0  0
 29 54  1  1  0  0  0
 54 35  1  0  0  0  0
 30 55  1  1  0  0  0
 55 36  1  0  0  0  0
 31 56  1  6  0  0  0
 56 37  1  0  0  0  0
 32 57  1  6  0  0  0
 57 38  1  0  0  0  0
 58 27  1  0  0  0  0
 58 40  1  0  0  0  0
 39 59  1  6  0  0  0
 40 59  1  6  0  0  0
M  END

HMDB0037136
     RDKit          3D
Sucrose acetate isobutyrate
121122  0  0  0  0  0  0  0  0999 V2000
   -5.8840    1.0542   -3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.7250   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.9006   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1410   -2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    2.7723   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.8575   -0.8368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0541    0.6997   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.1078   -0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8529   -1.1223   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.3164   -1.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9038   -0.3991   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.6529   -3.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1234   -4.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.0144   -5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.0013   -4.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.6151   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.7016   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3973   -4.1866   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -4.4112   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.6158   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.6178   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -5.7947   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -5.3872   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.9313   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.8846   -0.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4416   -0.8122   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6295   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -1.4880    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.5751   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    1.7847   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949    0.6915   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.4396    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9254   -2.6419    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -2.7751    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -1.7260    2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.0361    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.8681    4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -4.5180    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.1378    0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1732   -0.2457    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.1660    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6583    2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.5847    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310   -0.3787    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -2.1590    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.6023    1.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6058    1.8124    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.2080    3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3835    4.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.4232    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    2.8517    5.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.0619    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    2.5471    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560    3.6523    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    4.9545    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    5.0960    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    6.1352    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    7.3734    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    6.0659    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.8644   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.5694   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359    0.0472   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    3.0000   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.7340   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.5781   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8064   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.5692   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.6799   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.9412   -6.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.3486   -6.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.7670   -5.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -2.5018   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -4.7543   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -4.5409   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890   -6.8528   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -4.3026   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795   -5.9320   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -5.5822   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -3.9108   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -4.8523    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -5.2963    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.5316    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5942   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.4934    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.9141   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.6661   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    1.4677   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.1077   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -0.2525   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.5743    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -4.7974    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.9360    4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -4.7256    4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -3.9281    4.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.7196    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -4.8914    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -5.3358    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.4218    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -2.3677    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367   -0.7430    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    0.0695    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3550    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -1.5142   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -2.2257    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2278    2.0185    6.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0223    1.0253    5.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9056    6.1946    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2353    6.2346    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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 10  9  1  1
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 13 15  2  0
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 29 30  1  0
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 50107  1  0
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 51110  1  0
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 53114  1  6
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 59119  1  0
 59120  1  0
 59121  1  0
M  END


  Mrv0541 05061309352D          

 59 60  0  0  0  0            999 V2000
    0.7776    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8712    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900    6.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    8.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    6.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8665    7.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9427    4.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1890    3.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6880    3.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6514    5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6202    8.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4297    4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2679    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    3.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7679    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
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 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
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 26 15  1  1  0  0  0
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 35 20  1  0  0  0  0
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 42 25  2  0  0  0  0
 43 33  2  0  0  0  0
 44 34  2  0  0  0  0
 45 35  2  0  0  0  0
 46 36  2  0  0  0  0
 47 37  2  0  0  0  0
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 49 24  1  0  0  0  0
 50 16  1  0  0  0  0
 50 33  1  0  0  0  0
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 51 25  1  0  0  0  0
 52 26  1  0  0  0  0
 52 39  1  0  0  0  0
 28 53  1  6  0  0  0
 53 34  1  0  0  0  0
 29 54  1  1  0  0  0
 54 35  1  0  0  0  0
 30 55  1  1  0  0  0
 55 36  1  0  0  0  0
 31 56  1  6  0  0  0
 56 37  1  0  0  0  0
 32 57  1  6  0  0  0
 57 38  1  0  0  0  0
 58 27  1  0  0  0  0
 58 40  1  0  0  0  0
 39 59  1  6  0  0  0
 40 59  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0037136

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

> <INCHI_KEY>
UVGUPMLLGBCFEJ-SWTLDUCYSA-N

> <FORMULA>
C40H62O19

> <MOLECULAR_WEIGHT>
846.9089

> <EXACT_MASS>
846.388529802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
87.07024888860225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
6.461301071000001

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9810361260483824

> <JCHEM_POLAR_SURFACE_AREA>
238.08999999999986

> <JCHEM_REFRACTIVITY>
197.19450000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose acetate isobutyrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037136
     RDKit          3D
Sucrose acetate isobutyrate
121122  0  0  0  0  0  0  0  0999 V2000
   -5.8840    1.0542   -3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.7250   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.9006   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1410   -2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    2.7723   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.8575   -0.8368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0541    0.6997   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.1078   -0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8529   -1.1223   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.3164   -1.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9038   -0.3991   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.6529   -3.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1234   -4.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.0144   -5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.0013   -4.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.6151   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.7016   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3973   -4.1866   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -4.4112   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.6158   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.6178   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -5.7947   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -5.3872   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.9313   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.8846   -0.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4416   -0.8122   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6295   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -1.4880    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.5751   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5949    0.6915   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.4396    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9254   -2.6419    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9081   -1.7260    2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.0361    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.8681    4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -4.5180    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.1378    0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1732   -0.2457    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.1660    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6583    2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.5847    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4975   -2.1590    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1188    7.3734    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5721   -3.9108   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -4.8523    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -5.2963    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4723    0.5942   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.4934    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.9141   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.6661   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6428    1.1077   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -0.2525   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2949   -2.9360    4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -4.7256    4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -3.9281    4.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6461   -4.8914    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -5.3358    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.4218    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -2.3677    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367   -0.7430    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    0.0695    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3550    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -1.5142   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -2.2257    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -3.1737    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8961    2.9360   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       1.452   9.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.118   7.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.426   8.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.341  11.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.160   6.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.945   4.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.697   5.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.130   3.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.070   2.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.417   3.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.043   5.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.169   3.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.705  15.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.636  11.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.036  11.965   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.883   9.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.685   9.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.118   9.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.180   9.876   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.624   5.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.290   4.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.824   3.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.074   4.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.951  14.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.239  12.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.875  10.434   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.217   9.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.121   9.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.378   7.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.960   7.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.553   7.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.884   7.221   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.216   9.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.774   9.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.769   6.987   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.045   5.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.985   5.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.605   4.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.307   8.276   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.654   8.555   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.358  15.028   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.763  13.773   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.216  11.383   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -15.612   7.718   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.669   8.273   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.638   4.934   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.739   6.118   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.232   3.161   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.790  12.870   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.549   9.073   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.209  11.164   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.468   9.807   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.528  10.155   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.233   6.511   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.206   7.092   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.392   5.839   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.511   5.814   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.624   9.699   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.900   7.649   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7   21                                                            
CONECT    8   21                                                            
CONECT    9   22                                                            
CONECT   10   22                                                            
CONECT   11   23                                                            
CONECT   12   23                                                            
CONECT   13   24                                                            
CONECT   14   25                                                            
CONECT   15   26   49                                                       
CONECT   16   27   50                                                       
CONECT   17   40   51                                                       
CONECT   18    1    2   33                                                  
CONECT   19    3    4   34                                                  
CONECT   20    5    6   35                                                  
CONECT   21    7    8   36                                                  
CONECT   22    9   10   37                                                  
CONECT   23   11   12   38                                                  
CONECT   24   13   41   49                                                  
CONECT   25   14   42   51                                                  
CONECT   26   15   28   52                                                  
CONECT   27   16   29   58                                                  
CONECT   28   26   30   53                                                  
CONECT   29   27   32   54                                                  
CONECT   30   28   31   55                                                  
CONECT   31   30   39   56                                                  
CONECT   32   29   40   57                                                  
CONECT   33   18   43   50                                                  
CONECT   34   19   44   53                                                  
CONECT   35   20   45   54                                                  
CONECT   36   21   46   55                                                  
CONECT   37   22   47   56                                                  
CONECT   38   23   48   57                                                  
CONECT   39   31   52   59                                                  
CONECT   40   17   32   58   59                                             
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   33                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   15   24                                                       
CONECT   50   16   33                                                       
CONECT   51   17   25                                                       
CONECT   52   26   39                                                       
CONECT   53   28   34                                                       
CONECT   54   29   35                                                       
CONECT   55   30   36                                                       
CONECT   56   31   37                                                       
CONECT   57   32   38                                                       
CONECT   58   27   40                                                       
CONECT   59   39   40                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

COMPND    HMDB0037136
HETATM    1  C1  UNL     1      -5.884   1.054  -3.705  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.029   1.725  -2.678  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.549   1.901  -1.551  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.748   2.141  -2.909  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.887   2.772  -1.995  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.632   1.857  -0.837  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.054   0.700  -1.292  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.182   0.108  -0.381  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.853  -1.122  -0.881  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.453  -1.316  -1.209  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.904  -0.399  -2.259  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.079  -0.653  -3.418  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.357   0.123  -4.532  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.403  -0.014  -5.815  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.281   1.001  -4.526  1.00  0.00           O  
HETATM   16  O7  UNL     1       0.699  -2.615  -1.725  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.108  -2.702  -1.728  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.397  -4.187  -1.460  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.772  -4.411  -1.435  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.384  -5.616  -1.224  1.00  0.00           C  
HETATM   21  O9  UNL     1       3.612  -6.618  -1.034  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.865  -5.795  -1.209  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.498  -5.387  -2.517  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.480  -4.931  -0.115  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.623  -1.885  -0.607  1.00  0.00           C  
HETATM   26  O10 UNL     1       3.442  -0.812  -0.918  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.720  -0.629  -0.418  1.00  0.00           C  
HETATM   28  O11 UNL     1       5.160  -1.488   0.361  1.00  0.00           O  
HETATM   29  C18 UNL     1       5.475   0.575  -0.845  1.00  0.00           C  
HETATM   30  C19 UNL     1       4.659   1.785  -0.385  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.595   0.692  -2.344  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.286  -1.440   0.027  1.00  0.00           C  
HETATM   33  O12 UNL     1       0.925  -2.642   0.708  1.00  0.00           O  
HETATM   34  C22 UNL     1       0.737  -2.775   2.047  1.00  0.00           C  
HETATM   35  O13 UNL     1       0.908  -1.726   2.697  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.361  -4.036   2.729  1.00  0.00           C  
HETATM   37  C24 UNL     1       0.224  -3.868   4.209  1.00  0.00           C  
HETATM   38  C25 UNL     1      -0.952  -4.518   2.161  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.830   0.138   0.955  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.173  -0.246   1.003  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.657  -1.166   1.920  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.823  -1.658   2.730  1.00  0.00           O  
HETATM   43  C28 UNL     1      -5.060  -1.585   1.992  1.00  0.00           C  
HETATM   44  C29 UNL     1      -5.931  -0.379   2.276  1.00  0.00           C  
HETATM   45  C30 UNL     1      -5.498  -2.159   0.662  1.00  0.00           C  
HETATM   46  C31 UNL     1      -1.781   1.602   1.433  1.00  0.00           C  
HETATM   47  O16 UNL     1      -0.606   1.812   2.210  1.00  0.00           O  
HETATM   48  C32 UNL     1      -0.639   2.208   3.540  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.763   2.383   4.063  1.00  0.00           O  
HETATM   50  C33 UNL     1       0.597   2.423   4.339  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.235   2.852   5.723  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.282   1.062   4.430  1.00  0.00           C  
HETATM   53  C36 UNL     1      -1.865   2.547   0.275  1.00  0.00           C  
HETATM   54  O18 UNL     1      -2.656   3.652   0.661  1.00  0.00           O  
HETATM   55  C37 UNL     1      -2.166   4.954   0.574  1.00  0.00           C  
HETATM   56  O19 UNL     1      -0.996   5.096   0.138  1.00  0.00           O  
HETATM   57  C38 UNL     1      -2.946   6.135   0.962  1.00  0.00           C  
HETATM   58  C39 UNL     1      -2.119   7.373   0.730  1.00  0.00           C  
HETATM   59  C40 UNL     1      -3.202   6.066   2.472  1.00  0.00           C  
HETATM   60  H1  UNL     1      -5.315   0.864  -4.623  1.00  0.00           H  
HETATM   61  H2  UNL     1      -6.844   1.569  -3.865  1.00  0.00           H  
HETATM   62  H3  UNL     1      -6.136   0.047  -3.268  1.00  0.00           H  
HETATM   63  H4  UNL     1      -1.945   3.000  -2.557  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.321   3.734  -1.620  1.00  0.00           H  
HETATM   65  H6  UNL     1      -3.606   1.578  -0.389  1.00  0.00           H  
HETATM   66  H7  UNL     1      -0.310   0.806  -0.316  1.00  0.00           H  
HETATM   67  H8  UNL     1       1.920  -0.569  -2.666  1.00  0.00           H  
HETATM   68  H9  UNL     1       0.854   0.680  -2.014  1.00  0.00           H  
HETATM   69  H10 UNL     1      -0.824   0.941  -6.162  1.00  0.00           H  
HETATM   70  H11 UNL     1       0.338  -0.349  -6.594  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.195  -0.767  -5.725  1.00  0.00           H  
HETATM   72  H13 UNL     1       2.543  -2.502  -2.717  1.00  0.00           H  
HETATM   73  H14 UNL     1       1.920  -4.754  -2.311  1.00  0.00           H  
HETATM   74  H15 UNL     1       1.886  -4.541  -0.546  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.089  -6.853  -1.017  1.00  0.00           H  
HETATM   76  H17 UNL     1       6.772  -4.303  -2.463  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.479  -5.932  -2.630  1.00  0.00           H  
HETATM   78  H19 UNL     1       5.853  -5.582  -3.395  1.00  0.00           H  
HETATM   79  H20 UNL     1       6.572  -3.911  -0.526  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.803  -4.852   0.773  1.00  0.00           H  
HETATM   81  H22 UNL     1       7.481  -5.296   0.128  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.204  -2.532   0.106  1.00  0.00           H  
HETATM   83  H24 UNL     1       6.472   0.594  -0.352  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.183   1.493   0.579  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.845   1.914  -1.121  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.311   2.666  -0.279  1.00  0.00           H  
HETATM   87  H28 UNL     1       6.373   1.468  -2.541  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.643   1.108  -2.757  1.00  0.00           H  
HETATM   89  H30 UNL     1       5.787  -0.252  -2.859  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.400  -0.574   0.649  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.165  -4.797   2.564  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.295  -2.936   4.495  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.374  -4.726   4.592  1.00  0.00           H  
HETATM   94  H35 UNL     1       1.201  -3.928   4.752  1.00  0.00           H  
HETATM   95  H36 UNL     1      -1.442  -3.720   1.546  1.00  0.00           H  
HETATM   96  H37 UNL     1      -1.646  -4.891   2.931  1.00  0.00           H  
HETATM   97  H38 UNL     1      -0.713  -5.336   1.432  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.298  -0.422   1.749  1.00  0.00           H  
HETATM   99  H40 UNL     1      -5.215  -2.368   2.751  1.00  0.00           H  
HETATM  100  H41 UNL     1      -6.837  -0.743   2.807  1.00  0.00           H  
HETATM  101  H42 UNL     1      -6.192   0.070   1.286  1.00  0.00           H  
HETATM  102  H43 UNL     1      -5.360   0.355   2.872  1.00  0.00           H  
HETATM  103  H44 UNL     1      -5.209  -1.514  -0.184  1.00  0.00           H  
HETATM  104  H45 UNL     1      -6.615  -2.226   0.672  1.00  0.00           H  
HETATM  105  H46 UNL     1      -5.091  -3.174   0.504  1.00  0.00           H  
HETATM  106  H47 UNL     1      -2.635   1.816   2.104  1.00  0.00           H  
HETATM  107  H48 UNL     1       1.229   3.182   3.870  1.00  0.00           H  
HETATM  108  H49 UNL     1      -0.722   3.386   5.788  1.00  0.00           H  
HETATM  109  H50 UNL     1       1.021   3.572   6.080  1.00  0.00           H  
HETATM  110  H51 UNL     1       0.228   2.018   6.455  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.475   0.335   4.690  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.682   0.800   3.440  1.00  0.00           H  
HETATM  113  H54 UNL     1       2.022   1.025   5.228  1.00  0.00           H  
HETATM  114  H55 UNL     1      -0.896   2.936  -0.059  1.00  0.00           H  
HETATM  115  H56 UNL     1      -3.906   6.195   0.408  1.00  0.00           H  
HETATM  116  H57 UNL     1      -2.203   7.741  -0.322  1.00  0.00           H  
HETATM  117  H58 UNL     1      -2.423   8.205   1.405  1.00  0.00           H  
HETATM  118  H59 UNL     1      -1.044   7.142   0.884  1.00  0.00           H  
HETATM  119  H60 UNL     1      -2.235   6.235   2.979  1.00  0.00           H  
HETATM  120  H61 UNL     1      -3.894   6.880   2.781  1.00  0.00           H  
HETATM  121  H62 UNL     1      -3.576   5.089   2.782  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   63   64
CONECT    6    7   53   65
CONECT    7    8
CONECT    8    9   39   66
CONECT    9   10
CONECT   10   11   16   32
CONECT   11   12   67   68
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   69   70   71
CONECT   16   17
CONECT   17   18   25   72
CONECT   18   19   73   74
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   24   75
CONECT   23   76   77   78
CONECT   24   79   80   81
CONECT   25   26   32   82
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   31   83
CONECT   30   84   85   86
CONECT   31   87   88   89
CONECT   32   33   90
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   38   91
CONECT   37   92   93   94
CONECT   38   95   96   97
CONECT   39   40   46   98
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   45   99
CONECT   44  100  101  102
CONECT   45  103  104  105
CONECT   46   47   53  106
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51   52  107
CONECT   51  108  109  110
CONECT   52  111  112  113
CONECT   53   54  114
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   59  115
CONECT   58  116  117  118
CONECT   59  119  120  121
END

HMDB0037136
     RDKit          3D
Sucrose acetate isobutyrate
121122  0  0  0  0  0  0  0  0999 V2000
   -5.8840    1.0542   -3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    1.7250   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.9006   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1410   -2.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    2.7723   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    1.8575   -0.8368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0541    0.6997   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.1078   -0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8529   -1.1223   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.3164   -1.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9038   -0.3991   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.6529   -3.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1234   -4.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.0144   -5.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.0013   -4.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.6151   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -2.7016   -1.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3973   -4.1866   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -4.4112   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.6158   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.6178   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -5.7947   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -5.3872   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -4.9313   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.8846   -0.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4416   -0.8122   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6295   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -1.4880    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.5751   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    1.7847   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949    0.6915   -2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.4396    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9254   -2.6419    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -2.7751    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -1.7260    2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.0361    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.8681    4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -4.5180    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    0.1378    0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1732   -0.2457    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.1660    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6583    2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.5847    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310   -0.3787    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -2.1590    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.6023    1.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6058    1.8124    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.2080    3.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.3835    4.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    2.4232    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    2.8517    5.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.0619    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    2.5471    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560    3.6523    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    4.9545    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    5.0960    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    6.1352    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    7.3734    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    6.0659    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.8644   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.5694   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359    0.0472   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    3.0000   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.7340   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    1.5781   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8064   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -0.5692   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.6799   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.9412   -6.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.3486   -6.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.7670   -5.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -2.5018   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -4.7543   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -4.5409   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890   -6.8528   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -4.3026   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795   -5.9320   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -5.5822   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -3.9108   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -4.8523    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -5.2963    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.5316    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5942   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    1.4934    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.9141   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.6661   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    1.4677   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.1077   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -0.2525   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.5743    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -4.7974    2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.9360    4.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -4.7256    4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -3.9281    4.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.7196    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -4.8914    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -5.3358    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.4218    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -2.3677    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367   -0.7430    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    0.0695    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3550    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -1.5142   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6147   -2.2257    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -3.1737    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.8162    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    3.1822    3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    3.3861    5.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    3.5720    6.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    2.0185    6.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.3348    4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.7997    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    1.0253    5.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    2.9360   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    6.1946    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    7.7411   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    8.2053    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    7.1416    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    6.2346    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    6.8804    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    5.0890    2.7822 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
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 58118  1  0
 59119  1  0
 59120  1  0
 59121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sucrose acetic acid isobutyric acid	Generator
Isobutyric acid, hexaester with sucrose diacetate	HMDB
Isobutyric acid, hexaester with sucrose diacetate (8ci)	HMDB
Saccharose acetate isobutyrate	HMDB
SAIB	HMDB
SAIB 100S	HMDB
Sucrose acetate 2-methylpropanoate	HMDB
Sucrose acetoisobutyrate	HMDB
Sucrose di(acetate) hexaisobutyrate	HMDB
Sucrose diacetate hexaisobutyrate, 8ci	HMDB
Sucrose, diacetate hexaisobutyrate	HMDB
[(2R,3R,4S,5S)-5-[(Acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoic acid	Generator
Sucrose acetate isobutyrate	MeSH

Chemical Formula

C₄₀H₆₂O₁₉

Average Molecular Weight

846.9089

Monoisotopic Molecular Weight

846.388529802

IUPAC Name

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

Traditional Name

sucrose acetate isobutyrate

CAS Registry Number

126-13-6

SMILES

CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C

InChI Identifier

InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

InChI Key

UVGUPMLLGBCFEJ-SWTLDUCYSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037136)
Cytoplasm (HMDB: HMDB0037136)

Source

Exogenous

Exogenous (HMDB: HMDB0037136)

Food

Food (HMDB: HMDB0037136)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037136)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	2.2	ALOGPS
logP	6.46	ChemAxon
logS	-4.3	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	27	ChemAxon
Refractivity	197.19 m³·mol⁻¹	ChemAxon
Polarizability	87.07 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
DeepCCS	[M+H]+	291.077	30932474
DeepCCS	[M-H]-	289.353	30932474
DeepCCS	[M-2H]-	323.402	30932474
DeepCCS	[M+Na]+	297.406	30932474
AllCCS	[M+H]+	286.9	32859911
AllCCS	[M+H-H2O]+	287.2	32859911
AllCCS	[M+NH4]+	286.7	32859911
AllCCS	[M+Na]+	286.6	32859911
AllCCS	[M-H]-	275.5	32859911
AllCCS	[M+Na-2H]-	280.7	32859911
AllCCS	[M+HCOO]-	286.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.3 minutes	32390414
Predicted by Siyang on May 30, 2022	26.2769 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5413.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	334.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	137.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	136.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1127.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1255.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1933.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1042.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3368.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	624.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	601.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	210.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucrose acetate isobutyrate	CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	5306.7	Standard polar	33892256
Sucrose acetate isobutyrate	CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	3944.5	Standard non polar	33892256
Sucrose acetate isobutyrate	CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	3990.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 10V, Positive-QTOF	splash10-001j-2008900100-9ea4b0ddd835a8218c12	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 20V, Positive-QTOF	splash10-00sj-3009600000-d16d1b81b90bd2a1ad32	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 40V, Positive-QTOF	splash10-03ka-7019200000-660f56eef38e03a6fbc3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 10V, Negative-QTOF	splash10-0bu9-9001600200-0de35e73ada79a8b65f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 20V, Negative-QTOF	splash10-0a5l-9004300100-457c88db528360b8dab9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 40V, Negative-QTOF	splash10-052r-9001100000-ead597fcb81340d101c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 10V, Negative-QTOF	splash10-002k-4000200490-e411629eed06eceb866d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 20V, Negative-QTOF	splash10-000i-9000000200-090f2e3fdc9a88d8032e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 40V, Negative-QTOF	splash10-000i-9001011200-47f100e9d33d6e1579e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 10V, Positive-QTOF	splash10-054k-0000000970-12b9c37328ce86fc203c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 20V, Positive-QTOF	splash10-05dm-5000103960-6a3a288b4b8987c21e7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose acetate isobutyrate 40V, Positive-QTOF	splash10-0002-2009000100-ce87e040df4b32566f74	2021-09-22	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

FDB016131

KNApSAcK ID

Not Available

Chemspider ID

29072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sucrose acetate isobutyrate

METLIN ID

Not Available

PubChem Compound

31339

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sucrose acetate isobutyrate (HMDB0037136)

MOL for HMDB0037136 (Sucrose acetate isobutyrate)

3D MOL for HMDB0037136 (Sucrose acetate isobutyrate)

3D SDF for HMDB0037136 (Sucrose acetate isobutyrate)

3D-SDF for HMDB0037136 (Sucrose acetate isobutyrate)

PDB for HMDB0037136 (Sucrose acetate isobutyrate)

3D PDB for HMDB0037136 (Sucrose acetate isobutyrate)

SMILES for HMDB0037136 (Sucrose acetate isobutyrate)

INCHI for HMDB0037136 (Sucrose acetate isobutyrate)

Structure for HMDB0037136 (Sucrose acetate isobutyrate)

3D Structure for HMDB0037136 (Sucrose acetate isobutyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra