Showing metabocard for alpha-Acetyldigoxin (HMDB0248186)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 01:21:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 22:58:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0248186 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | alpha-Acetyldigoxin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Digoxin Impurity I belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on Digoxin Impurity I. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-acetyldigoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Acetyldigoxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0248186 (alpha-Acetyldigoxin)Mrv1533004261503052D 58 65 0 0 0 0 999 V2000 14.8238 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0117 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7314 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9193 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3875 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6678 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4163 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8844 2.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2284 2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4799 1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7602 1.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0784 -2.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7345 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 -0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 34 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 31 52 1 0 0 0 0 26 52 1 0 0 0 0 24 53 1 0 0 0 0 53 54 1 0 0 0 0 20 54 1 0 0 0 0 54 55 1 0 0 0 0 18 56 1 0 0 0 0 56 57 1 0 0 0 0 14 57 1 0 0 0 0 57 58 1 0 0 0 0 M END 3D MOL for HMDB0248186 (alpha-Acetyldigoxin)HMDB0248186 RDKit 3D alpha-Acetyldigoxin 124131 0 0 0 0 0 0 0 0999 V2000 15.2830 -1.0466 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8910 -0.5259 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4500 -0.4460 -2.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0729 -0.1405 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7873 0.3460 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6805 -0.3387 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3415 0.4143 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 -0.4206 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 -0.3268 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -0.1693 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -0.2088 -2.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.2407 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -1.3266 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.7075 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.9962 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.7786 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 0.4613 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -1.8058 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.8165 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.6453 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.0292 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -1.1337 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -0.5650 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -0.9679 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -2.4921 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3895 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -0.4131 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 0.6406 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 0.7506 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4101 -0.4896 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -0.3276 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 -0.3266 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9218 -1.4159 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9189 0.9311 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6250 2.1982 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3133 0.9730 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3614 1.4422 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1869 2.4795 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0613 2.5382 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9672 3.4077 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7534 1.5102 -2.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6596 0.8110 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2138 1.8559 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 1.9691 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 0.7957 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6226 -0.3676 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.9017 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -2.1969 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.4398 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -0.3253 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.9922 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -1.6647 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 -2.7065 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7021 1.2606 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 2.3280 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 3.2003 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7186 1.8352 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7982 2.4593 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5801 -1.5932 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4431 -1.6064 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9487 -0.1517 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.3584 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6240 -1.3748 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 -0.2990 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 1.2154 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 0.5186 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 0.7859 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 0.6748 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.9288 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -2.1648 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -0.2317 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 0.0519 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -0.6290 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 0.7172 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -2.8279 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -1.4512 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -2.6944 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 0.4589 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -2.0440 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.8764 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 0.5534 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -0.8217 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -2.8832 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -2.9614 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 -2.7769 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 0.7174 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -1.4063 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -0.1979 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 0.4846 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 1.6254 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 1.6657 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0530 -1.2817 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 -1.2031 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 0.6054 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1350 -0.3753 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 -2.2197 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5272 2.8371 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 1.9265 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7546 2.7513 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6244 -0.0412 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2425 3.1873 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8083 1.0330 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8130 -0.2794 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5564 2.8729 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7465 1.4055 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2896 2.9361 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6120 1.7983 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 -0.1485 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -1.8795 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.4420 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -2.0874 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -0.7152 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.4670 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.2024 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -1.5630 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 -2.3814 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -3.6992 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 -2.7341 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 2.9485 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9895 3.0886 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7886 4.2881 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 3.0229 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6979 1.9244 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9797 3.3256 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 36 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 26 47 1 0 19 48 1 0 48 49 1 0 49 50 1 0 13 51 1 0 51 52 1 0 52 53 1 0 7 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 5 1 0 52 9 1 0 49 15 1 0 47 21 1 0 30 24 1 0 45 34 1 0 45 29 1 0 42 37 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 15 72 1 0 16 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 25 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 33 96 1 0 35 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 38101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 46108 1 0 47109 1 0 47110 1 0 49111 1 0 50112 1 0 50113 1 0 50114 1 0 52115 1 0 53116 1 0 53117 1 0 53118 1 0 55119 1 0 56120 1 0 56121 1 0 56122 1 0 57123 1 0 58124 1 0 M END 3D SDF for HMDB0248186 (alpha-Acetyldigoxin)Mrv1533004261503052D 58 65 0 0 0 0 999 V2000 14.8238 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0117 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7314 -0.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9193 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3875 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6678 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4163 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8844 2.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2284 2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4799 1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7602 1.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8269 -1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0784 -2.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7345 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 -1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 -0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 34 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 31 52 1 0 0 0 0 26 52 1 0 0 0 0 24 53 1 0 0 0 0 53 54 1 0 0 0 0 20 54 1 0 0 0 0 54 55 1 0 0 0 0 18 56 1 0 0 0 0 56 57 1 0 0 0 0 14 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > <DATABASE_ID> HMDB0248186 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C > <INCHI_IDENTIFIER> InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3 > <INCHI_KEY> HWKJSYYYURVNQU-UHFFFAOYSA-N > <FORMULA> C43H66O15 > <MOLECULAR_WEIGHT> 822.986 > <EXACT_MASS> 822.440171425 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 124 > <JCHEM_AVERAGE_POLARIZABILITY> 90.3611653285123 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate > <ALOGPS_LOGP> 1.88 > <JCHEM_LOGP> 2.8078060823333333 > <ALOGPS_LOGS> -4.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.009788420314287 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.151115861977114 > <JCHEM_PKA_STRONGEST_BASIC> -2.976075008150179 > <JCHEM_POLAR_SURFACE_AREA> 209.12999999999997 > <JCHEM_REFRACTIVITY> 202.38430000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.74e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> digoxin ester derivative > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0248186 (alpha-Acetyldigoxin)HMDB0248186 RDKit 3D alpha-Acetyldigoxin 124131 0 0 0 0 0 0 0 0999 V2000 15.2830 -1.0466 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8910 -0.5259 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4500 -0.4460 -2.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0729 -0.1405 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7873 0.3460 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6805 -0.3387 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3415 0.4143 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 -0.4206 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 -0.3268 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -0.1693 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -0.2088 -2.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.2407 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 -1.3266 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.7075 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.9962 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.7786 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 0.4613 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -1.8058 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.8165 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -0.6453 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.0292 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -1.1337 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -0.5650 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -0.9679 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0518 -2.4921 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 -0.3895 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -0.4131 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 0.6406 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 0.7506 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4101 -0.4896 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -0.3276 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 -0.3266 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9218 -1.4159 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9189 0.9311 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6250 2.1982 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3133 0.9730 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3614 1.4422 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1869 2.4795 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0613 2.5382 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9672 3.4077 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7534 1.5102 -2.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6596 0.8110 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2138 1.8559 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 1.9691 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 0.7957 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6226 -0.3676 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.9017 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -2.1969 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -1.4398 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -0.3253 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.9922 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -1.6647 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 -2.7065 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7021 1.2606 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4479 2.3280 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 3.2003 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7186 1.8352 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7982 2.4593 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5801 -1.5932 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4431 -1.6064 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9487 -0.1517 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 0.3584 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6240 -1.3748 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 -0.2990 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 1.2154 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 0.5186 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 0.7859 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 0.6748 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.9288 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -2.1648 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -0.2317 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 0.0519 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -0.6290 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 0.7172 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -2.8279 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -1.4512 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -2.6944 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 0.4589 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -2.0440 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.8764 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 0.5534 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -0.8217 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -2.8832 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -2.9614 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 -2.7769 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 0.7174 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -1.4063 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -0.1979 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 0.4846 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 1.6254 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 1.6657 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0530 -1.2817 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 -1.2031 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 0.6054 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1350 -0.3753 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 -2.2197 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5272 2.8371 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 1.9265 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7546 2.7513 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6244 -0.0412 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2425 3.1873 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8083 1.0330 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8130 -0.2794 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5564 2.8729 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7465 1.4055 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2896 2.9361 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6120 1.7983 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 -0.1485 2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -1.8795 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.4420 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -2.0874 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -0.7152 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.4670 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.2024 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -1.5630 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 -2.3814 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -3.6992 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 -2.7341 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 2.9485 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9895 3.0886 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7886 4.2881 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 3.0229 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6979 1.9244 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9797 3.3256 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 36 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 26 47 1 0 19 48 1 0 48 49 1 0 49 50 1 0 13 51 1 0 51 52 1 0 52 53 1 0 7 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 5 1 0 52 9 1 0 49 15 1 0 47 21 1 0 30 24 1 0 45 34 1 0 45 29 1 0 42 37 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 15 72 1 0 16 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 25 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 33 96 1 0 35 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 38101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 46108 1 0 47109 1 0 47110 1 0 49111 1 0 50112 1 0 50113 1 0 50114 1 0 52115 1 0 53116 1 0 53117 1 0 53118 1 0 55119 1 0 56120 1 0 56121 1 0 56122 1 0 57123 1 0 58124 1 0 M END PDB for HMDB0248186 (alpha-Acetyldigoxin)HEADER PROTEIN 26-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-APR-15 0 HETATM 1 C UNK 0 27.671 1.126 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 26.155 0.855 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 25.632 -0.593 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 24.116 -0.864 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.123 0.313 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 23.647 1.761 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 22.654 2.939 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 23.177 4.387 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 22.184 5.564 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 24.693 4.658 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.162 2.032 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 25.686 3.481 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 23.593 -2.313 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 22.077 -2.584 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.554 -4.032 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 22.546 -5.210 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 20.038 -4.303 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.045 -3.126 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 17.529 -3.397 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 16.536 -2.220 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.020 -2.491 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 14.497 -3.939 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 14.028 -1.314 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.551 0.135 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 13.558 1.312 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 12.042 1.041 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.519 -0.407 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.003 -0.678 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.010 0.499 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.487 -0.949 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.533 1.947 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.541 3.125 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.025 2.854 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.502 1.405 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.494 0.228 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.971 -1.221 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.455 -1.492 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 4.932 -2.940 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 4.462 -0.314 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.791 -1.700 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.923 -0.264 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.495 1.215 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.770 2.079 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.986 1.134 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 5.355 2.629 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 1.978 -1.480 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.406 -2.959 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.131 -3.824 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 1.081 -5.363 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -0.084 -2.878 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 0.439 -1.430 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.049 2.218 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 16.067 0.406 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 17.059 -0.771 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.575 -0.500 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 19.568 -1.678 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 21.084 -1.407 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.607 0.042 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 CONECT 4 3 5 13 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 6 2 12 CONECT 12 11 CONECT 13 4 14 CONECT 14 13 15 57 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 56 CONECT 19 18 20 CONECT 20 19 21 54 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 53 CONECT 25 24 26 CONECT 26 25 27 52 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 35 CONECT 30 29 CONECT 31 29 32 52 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 44 CONECT 35 34 29 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 44 CONECT 40 39 CONECT 41 39 42 46 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 34 39 45 CONECT 45 44 CONECT 46 41 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 46 CONECT 52 31 26 CONECT 53 24 54 CONECT 54 53 20 55 CONECT 55 54 CONECT 56 18 57 CONECT 57 56 14 58 CONECT 58 57 MASTER 0 0 0 0 0 0 0 0 58 0 130 0 END 3D PDB for HMDB0248186 (alpha-Acetyldigoxin)COMPND HMDB0248186 HETATM 1 C1 UNL 1 15.283 -1.047 -1.007 1.00 0.00 C HETATM 2 C2 UNL 1 13.891 -0.526 -1.137 1.00 0.00 C HETATM 3 O1 UNL 1 13.450 -0.446 -2.339 1.00 0.00 O HETATM 4 O2 UNL 1 13.073 -0.140 -0.123 1.00 0.00 O HETATM 5 C3 UNL 1 11.787 0.346 -0.267 1.00 0.00 C HETATM 6 C4 UNL 1 10.680 -0.339 0.457 1.00 0.00 C HETATM 7 C5 UNL 1 9.342 0.414 0.220 1.00 0.00 C HETATM 8 O3 UNL 1 8.528 -0.421 -0.391 1.00 0.00 O HETATM 9 C6 UNL 1 7.151 -0.327 -0.074 1.00 0.00 C HETATM 10 C7 UNL 1 6.373 -0.169 -1.316 1.00 0.00 C HETATM 11 O4 UNL 1 7.159 -0.209 -2.462 1.00 0.00 O HETATM 12 C8 UNL 1 5.257 -1.241 -1.419 1.00 0.00 C HETATM 13 C9 UNL 1 4.676 -1.327 0.011 1.00 0.00 C HETATM 14 O5 UNL 1 3.397 -1.708 0.060 1.00 0.00 O HETATM 15 C10 UNL 1 2.304 -0.996 0.215 1.00 0.00 C HETATM 16 C11 UNL 1 1.523 -0.779 -1.075 1.00 0.00 C HETATM 17 O6 UNL 1 0.836 0.461 -1.012 1.00 0.00 O HETATM 18 C12 UNL 1 0.489 -1.806 -1.323 1.00 0.00 C HETATM 19 C13 UNL 1 -0.473 -1.816 -0.111 1.00 0.00 C HETATM 20 O7 UNL 1 -1.012 -0.645 0.014 1.00 0.00 O HETATM 21 C14 UNL 1 -2.096 -0.029 -0.020 1.00 0.00 C HETATM 22 C15 UNL 1 -2.919 -1.134 -1.125 1.00 0.00 C HETATM 23 C16 UNL 1 -4.278 -0.565 -1.170 1.00 0.00 C HETATM 24 C17 UNL 1 -5.028 -0.968 0.093 1.00 0.00 C HETATM 25 C18 UNL 1 -5.052 -2.492 0.125 1.00 0.00 C HETATM 26 C19 UNL 1 -4.209 -0.389 1.232 1.00 0.00 C HETATM 27 C20 UNL 1 -4.996 -0.413 2.523 1.00 0.00 C HETATM 28 C21 UNL 1 -6.062 0.641 2.378 1.00 0.00 C HETATM 29 C22 UNL 1 -6.666 0.751 1.014 1.00 0.00 C HETATM 30 C23 UNL 1 -6.410 -0.490 0.180 1.00 0.00 C HETATM 31 C24 UNL 1 -7.082 -0.328 -1.173 1.00 0.00 C HETATM 32 C25 UNL 1 -8.603 -0.327 -0.915 1.00 0.00 C HETATM 33 O8 UNL 1 -8.922 -1.416 -0.097 1.00 0.00 O HETATM 34 C26 UNL 1 -8.919 0.931 -0.155 1.00 0.00 C HETATM 35 C27 UNL 1 -8.625 2.198 -0.871 1.00 0.00 C HETATM 36 C28 UNL 1 -10.313 0.973 0.368 1.00 0.00 C HETATM 37 C29 UNL 1 -11.361 1.442 -0.536 1.00 0.00 C HETATM 38 C30 UNL 1 -12.187 2.480 -0.390 1.00 0.00 C HETATM 39 C31 UNL 1 -13.061 2.538 -1.559 1.00 0.00 C HETATM 40 O9 UNL 1 -13.967 3.408 -1.753 1.00 0.00 O HETATM 41 O10 UNL 1 -12.753 1.510 -2.418 1.00 0.00 O HETATM 42 C32 UNL 1 -11.660 0.811 -1.873 1.00 0.00 C HETATM 43 C33 UNL 1 -10.214 1.856 1.605 1.00 0.00 C HETATM 44 C34 UNL 1 -8.705 1.969 1.901 1.00 0.00 C HETATM 45 C35 UNL 1 -8.160 0.796 1.180 1.00 0.00 C HETATM 46 O11 UNL 1 -8.623 -0.368 1.774 1.00 0.00 O HETATM 47 C36 UNL 1 -2.834 -0.902 1.340 1.00 0.00 C HETATM 48 O12 UNL 1 0.335 -2.197 0.948 1.00 0.00 O HETATM 49 C37 UNL 1 1.374 -1.440 1.316 1.00 0.00 C HETATM 50 C38 UNL 1 0.919 -0.325 2.224 1.00 0.00 C HETATM 51 O13 UNL 1 5.571 -1.992 0.754 1.00 0.00 O HETATM 52 C39 UNL 1 6.859 -1.665 0.623 1.00 0.00 C HETATM 53 C40 UNL 1 7.745 -2.706 -0.080 1.00 0.00 C HETATM 54 O14 UNL 1 9.702 1.261 -1.024 1.00 0.00 O HETATM 55 C41 UNL 1 10.448 2.328 -0.531 1.00 0.00 C HETATM 56 C42 UNL 1 9.650 3.200 0.425 1.00 0.00 C HETATM 57 C43 UNL 1 11.719 1.835 0.132 1.00 0.00 C HETATM 58 O15 UNL 1 12.798 2.459 -0.474 1.00 0.00 O HETATM 59 H1 UNL 1 15.580 -1.593 -1.917 1.00 0.00 H HETATM 60 H2 UNL 1 15.443 -1.606 -0.084 1.00 0.00 H HETATM 61 H3 UNL 1 15.949 -0.152 -0.951 1.00 0.00 H HETATM 62 H4 UNL 1 11.465 0.358 -1.364 1.00 0.00 H HETATM 63 H5 UNL 1 10.624 -1.375 0.141 1.00 0.00 H HETATM 64 H6 UNL 1 10.878 -0.299 1.541 1.00 0.00 H HETATM 65 H7 UNL 1 9.259 1.215 0.873 1.00 0.00 H HETATM 66 H8 UNL 1 7.039 0.519 0.605 1.00 0.00 H HETATM 67 H9 UNL 1 5.806 0.786 -1.341 1.00 0.00 H HETATM 68 H10 UNL 1 7.427 0.675 -2.804 1.00 0.00 H HETATM 69 H11 UNL 1 4.501 -0.929 -2.134 1.00 0.00 H HETATM 70 H12 UNL 1 5.785 -2.165 -1.700 1.00 0.00 H HETATM 71 H13 UNL 1 4.669 -0.232 0.292 1.00 0.00 H HETATM 72 H14 UNL 1 2.607 0.052 0.470 1.00 0.00 H HETATM 73 H15 UNL 1 2.230 -0.629 -1.908 1.00 0.00 H HETATM 74 H16 UNL 1 0.675 0.717 -1.970 1.00 0.00 H HETATM 75 H17 UNL 1 0.805 -2.828 -1.495 1.00 0.00 H HETATM 76 H18 UNL 1 -0.115 -1.451 -2.207 1.00 0.00 H HETATM 77 H19 UNL 1 -1.178 -2.694 -0.301 1.00 0.00 H HETATM 78 H20 UNL 1 -2.956 0.459 -0.047 1.00 0.00 H HETATM 79 H21 UNL 1 -2.762 -2.044 -0.657 1.00 0.00 H HETATM 80 H22 UNL 1 -2.316 -0.876 -1.963 1.00 0.00 H HETATM 81 H23 UNL 1 -4.170 0.553 -1.156 1.00 0.00 H HETATM 82 H24 UNL 1 -4.775 -0.822 -2.097 1.00 0.00 H HETATM 83 H25 UNL 1 -4.249 -2.883 0.774 1.00 0.00 H HETATM 84 H26 UNL 1 -4.948 -2.961 -0.855 1.00 0.00 H HETATM 85 H27 UNL 1 -6.036 -2.777 0.600 1.00 0.00 H HETATM 86 H28 UNL 1 -4.144 0.717 0.979 1.00 0.00 H HETATM 87 H29 UNL 1 -5.462 -1.406 2.623 1.00 0.00 H HETATM 88 H30 UNL 1 -4.291 -0.198 3.330 1.00 0.00 H HETATM 89 H31 UNL 1 -6.832 0.485 3.173 1.00 0.00 H HETATM 90 H32 UNL 1 -5.562 1.625 2.637 1.00 0.00 H HETATM 91 H33 UNL 1 -6.292 1.666 0.499 1.00 0.00 H HETATM 92 H34 UNL 1 -7.053 -1.282 0.691 1.00 0.00 H HETATM 93 H35 UNL 1 -6.860 -1.203 -1.771 1.00 0.00 H HETATM 94 H36 UNL 1 -6.825 0.605 -1.688 1.00 0.00 H HETATM 95 H37 UNL 1 -9.135 -0.375 -1.855 1.00 0.00 H HETATM 96 H38 UNL 1 -8.441 -2.220 -0.482 1.00 0.00 H HETATM 97 H39 UNL 1 -9.527 2.837 -0.944 1.00 0.00 H HETATM 98 H40 UNL 1 -8.355 1.926 -1.934 1.00 0.00 H HETATM 99 H41 UNL 1 -7.755 2.751 -0.479 1.00 0.00 H HETATM 100 H42 UNL 1 -10.624 -0.041 0.786 1.00 0.00 H HETATM 101 H43 UNL 1 -12.243 3.187 0.424 1.00 0.00 H HETATM 102 H44 UNL 1 -10.808 1.033 -2.571 1.00 0.00 H HETATM 103 H45 UNL 1 -11.813 -0.279 -1.798 1.00 0.00 H HETATM 104 H46 UNL 1 -10.556 2.873 1.451 1.00 0.00 H HETATM 105 H47 UNL 1 -10.747 1.405 2.470 1.00 0.00 H HETATM 106 H48 UNL 1 -8.290 2.936 1.588 1.00 0.00 H HETATM 107 H49 UNL 1 -8.612 1.798 2.996 1.00 0.00 H HETATM 108 H50 UNL 1 -9.040 -0.149 2.667 1.00 0.00 H HETATM 109 H51 UNL 1 -2.572 -1.879 1.052 1.00 0.00 H HETATM 110 H52 UNL 1 -2.272 -0.442 2.139 1.00 0.00 H HETATM 111 H53 UNL 1 2.014 -2.087 2.012 1.00 0.00 H HETATM 112 H54 UNL 1 0.389 -0.715 3.117 1.00 0.00 H HETATM 113 H55 UNL 1 0.377 0.467 1.678 1.00 0.00 H HETATM 114 H56 UNL 1 1.818 0.202 2.685 1.00 0.00 H HETATM 115 H57 UNL 1 7.311 -1.563 1.635 1.00 0.00 H HETATM 116 H58 UNL 1 7.995 -2.381 -1.120 1.00 0.00 H HETATM 117 H59 UNL 1 7.335 -3.699 -0.094 1.00 0.00 H HETATM 118 H60 UNL 1 8.747 -2.734 0.427 1.00 0.00 H HETATM 119 H61 UNL 1 10.727 2.949 -1.391 1.00 0.00 H HETATM 120 H62 UNL 1 9.990 3.089 1.462 1.00 0.00 H HETATM 121 H63 UNL 1 9.789 4.288 0.154 1.00 0.00 H HETATM 122 H64 UNL 1 8.575 3.023 0.320 1.00 0.00 H HETATM 123 H65 UNL 1 11.698 1.924 1.218 1.00 0.00 H HETATM 124 H66 UNL 1 12.980 3.326 -0.003 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 57 62 CONECT 6 7 63 64 CONECT 7 8 54 65 CONECT 8 9 CONECT 9 10 52 66 CONECT 10 11 12 67 CONECT 11 68 CONECT 12 13 69 70 CONECT 13 14 51 71 CONECT 14 15 CONECT 15 16 49 72 CONECT 16 17 18 73 CONECT 17 74 CONECT 18 19 75 76 CONECT 19 20 48 77 CONECT 20 21 CONECT 21 22 47 78 CONECT 22 23 79 80 CONECT 23 24 81 82 CONECT 24 25 26 30 CONECT 25 83 84 85 CONECT 26 27 47 86 CONECT 27 28 87 88 CONECT 28 29 89 90 CONECT 29 30 45 91 CONECT 30 31 92 CONECT 31 32 93 94 CONECT 32 33 34 95 CONECT 33 96 CONECT 34 35 36 45 CONECT 35 97 98 99 CONECT 36 37 43 100 CONECT 37 38 38 42 CONECT 38 39 101 CONECT 39 40 40 41 CONECT 41 42 CONECT 42 102 103 CONECT 43 44 104 105 CONECT 44 45 106 107 CONECT 45 46 CONECT 46 108 CONECT 47 109 110 CONECT 48 49 CONECT 49 50 111 CONECT 50 112 113 114 CONECT 51 52 CONECT 52 53 115 CONECT 53 116 117 118 CONECT 54 55 CONECT 55 56 57 119 CONECT 56 120 121 122 CONECT 57 58 123 CONECT 58 124 END SMILES for HMDB0248186 (alpha-Acetyldigoxin)CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C INCHI for HMDB0248186 (alpha-Acetyldigoxin)InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3 3D Structure for HMDB0248186 (alpha-Acetyldigoxin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H66O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 822.986 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 822.440171425 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | digoxin ester derivative | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HWKJSYYYURVNQU-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroid lactones | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cardenolide glycosides and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 369532 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 417452 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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