Showing metabocard for Sucrose acetate isobutyrate (HMDB0037136)
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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 for HMDB0037136 (Sucrose acetate isobutyrate)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 3D MOL for HMDB0037136 (Sucrose acetate isobutyrate)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 10 9 1 1 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 2 0 20 22 1 0 22 23 1 0 22 24 1 0 17 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 25 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 8 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 39 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 50 52 1 0 46 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 57 59 1 0 53 6 1 0 32 10 1 0 1 60 1 0 1 61 1 0 1 62 1 0 5 63 1 0 5 64 1 0 6 65 1 1 8 66 1 1 11 67 1 0 11 68 1 0 14 69 1 0 14 70 1 0 14 71 1 0 17 72 1 6 18 73 1 0 18 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 24 81 1 0 25 82 1 1 29 83 1 0 30 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 31 89 1 0 32 90 1 1 36 91 1 0 37 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 38 97 1 0 39 98 1 1 43 99 1 0 44100 1 0 44101 1 0 44102 1 0 45103 1 0 45104 1 0 45105 1 0 46106 1 1 50107 1 0 51108 1 0 51109 1 0 51110 1 0 52111 1 0 52112 1 0 52113 1 0 53114 1 6 57115 1 0 58116 1 0 58117 1 0 58118 1 0 59119 1 0 59120 1 0 59121 1 0 M END 3D SDF for HMDB0037136 (Sucrose acetate isobutyrate)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 > <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 $$$$ 3D-SDF for HMDB0037136 (Sucrose acetate isobutyrate)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 10 9 1 1 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 2 0 20 22 1 0 22 23 1 0 22 24 1 0 17 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 25 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 8 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 39 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 50 52 1 0 46 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 57 59 1 0 53 6 1 0 32 10 1 0 1 60 1 0 1 61 1 0 1 62 1 0 5 63 1 0 5 64 1 0 6 65 1 1 8 66 1 1 11 67 1 0 11 68 1 0 14 69 1 0 14 70 1 0 14 71 1 0 17 72 1 6 18 73 1 0 18 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 24 81 1 0 25 82 1 1 29 83 1 0 30 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 31 89 1 0 32 90 1 1 36 91 1 0 37 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 38 97 1 0 39 98 1 1 43 99 1 0 44100 1 0 44101 1 0 44102 1 0 45103 1 0 45104 1 0 45105 1 0 46106 1 1 50107 1 0 51108 1 0 51109 1 0 51110 1 0 52111 1 0 52112 1 0 52113 1 0 53114 1 6 57115 1 0 58116 1 0 58117 1 0 58118 1 0 59119 1 0 59120 1 0 59121 1 0 M END PDB for HMDB0037136 (Sucrose acetate isobutyrate)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 3D PDB for HMDB0037136 (Sucrose acetate isobutyrate)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 SMILES for HMDB0037136 (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 INCHI for HMDB0037136 (Sucrose acetate isobutyrate)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 3D Structure for HMDB0037136 (Sucrose acetate isobutyrate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Biological role
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
|