Showing metabocard for Acetylsoyasaponin A4 (HMDB0039481)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 00:57:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0039481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Acetylsoyasaponin A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Acetylsoyasaponin A4 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Acetylsoyasaponin A4. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0039481 (Acetylsoyasaponin A4)Mrv0541 02241209272D 95104 0 0 0 0 999 V2000 -1.0710 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6450 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 5.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 86 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 2 0 0 0 0 24 25 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 30 31 1 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 82 1 0 0 0 0 33 34 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 87 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 54 1 0 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 42 43 2 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 48 1 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 77 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 72 79 1 0 0 0 0 73 74 1 0 0 0 0 73 90 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 93 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 M END 3D MOL for HMDB0039481 (Acetylsoyasaponin A4)HMDB0039481 RDKit 3D Acetylsoyasaponin A4 195204 0 0 0 0 0 0 0 0999 V2000 17.7904 2.0969 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3149 1.9919 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6454 2.9493 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 0.8966 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2398 0.8651 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6745 0.8525 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5873 -0.0435 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6823 0.3413 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4407 -0.1767 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 0.7626 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0264 0.4803 -3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0673 0.7418 -3.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 -0.9704 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 -1.5308 -2.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -0.6166 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -1.1440 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -0.9956 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -2.3517 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -2.3749 -1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -3.1087 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -3.6853 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -4.3458 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -2.3347 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -0.8722 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -0.3859 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.1403 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -0.6521 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 0.5780 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 1.0841 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 1.4607 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -0.1246 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 0.2033 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 1.4738 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 1.9316 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 1.9014 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5454 3.1147 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 3.6415 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5056 4.8356 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7284 5.4856 -2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1056 5.2709 0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1622 2.7008 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 3.1911 -3.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5743 1.2982 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3180 0.4772 -2.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7864 0.9063 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1344 1.1037 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7191 -0.0261 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1788 0.1616 1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2126 1.0417 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8073 2.4852 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8713 2.8209 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3735 0.7889 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1824 -0.2570 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9625 0.5249 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6843 1.6779 -1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8415 -0.4859 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4102 -1.6795 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3849 -2.6983 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6203 -3.2017 -1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3593 -3.5289 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2948 -4.6974 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1558 -4.3522 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 -3.8806 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2686 -4.8085 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2426 -4.5531 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4190 -5.8380 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4722 -3.7869 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0744 -4.5841 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 2.5743 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 3.6449 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 3.2576 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 3.7744 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 2.0851 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 3.1352 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 2.9398 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.6263 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.8463 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 1.0182 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 1.1149 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 1.7608 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 1.0890 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -0.2131 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.2331 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 0.4601 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 0.1685 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1644 -0.0933 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6495 -1.3468 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1163 -1.4934 1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -2.8255 2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -0.5465 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6805 -0.3376 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2006 -0.6082 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7390 -1.8406 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3130 -2.2149 2.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7438 -2.7241 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2061 2.3646 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0578 2.9024 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2399 1.1257 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8504 1.7766 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 0.4059 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4000 1.8550 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6555 1.4635 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 1.7695 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 1.1638 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4631 -0.0937 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -1.0094 -4.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5018 -1.5588 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 -0.1236 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -0.4485 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -2.9772 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -1.9532 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -3.0184 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -3.8571 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -4.6657 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -4.0143 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -4.7119 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -5.1301 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -2.8099 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -2.6224 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -0.4634 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -2.2049 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -0.6180 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.4849 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.2637 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 1.1077 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 0.8344 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 2.5148 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -0.8779 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -0.6345 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 -0.6798 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 0.0906 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 1.2270 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8886 1.5676 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 3.9399 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0139 4.8398 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2428 2.6464 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 3.9434 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4948 1.2958 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5860 0.9759 -3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 -0.1302 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9807 -0.8709 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6004 0.8979 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7218 3.0913 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4746 2.8003 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 2.8637 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0078 1.7000 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2888 -0.2176 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8687 0.0713 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5115 2.0631 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4963 -0.6475 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9059 -2.3029 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0492 -2.6671 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6803 -5.5735 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8767 -4.9924 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8248 -4.6436 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3815 -2.9965 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0974 -4.3968 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6560 -4.5780 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7400 -6.4222 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6100 -3.2691 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0540 -5.5319 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 4.3645 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 3.1598 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 4.2149 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 2.4959 2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 4.0858 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 3.3520 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 1.4415 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 4.1083 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 3.3788 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 3.7692 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 3.1904 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 2.4472 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 0.9312 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 2.4681 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.5413 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 1.7051 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 0.1216 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 2.8131 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 1.7859 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.7920 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 0.8061 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 1.0890 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.4140 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -0.6247 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 1.4137 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.8332 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 0.6712 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4195 -3.5738 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -3.1078 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 -2.8060 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -1.2532 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4578 -1.3667 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5514 -2.8950 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2135 -2.8553 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 33 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 69 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 15 84 1 0 84 85 1 0 8 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 2 0 86 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 93 95 2 0 91 5 1 0 84 10 1 0 82 17 1 0 82 24 1 0 78 25 1 0 76 28 1 0 73 29 1 0 45 35 1 0 56 47 1 0 67 58 1 0 1 96 1 0 1 97 1 0 1 98 1 0 5 99 1 0 6100 1 0 6101 1 0 8102 1 0 10103 1 0 11104 1 0 12105 1 0 13106 1 0 13107 1 0 15108 1 0 17109 1 0 18110 1 0 19111 1 0 21112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 24120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 30125 1 0 30126 1 0 30127 1 0 31128 1 0 31129 1 0 32130 1 0 32131 1 0 33132 1 0 35133 1 0 37134 1 0 40135 1 0 41136 1 0 42137 1 0 43138 1 0 44139 1 0 45140 1 0 47141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 52146 1 0 53147 1 0 54148 1 0 55149 1 0 56150 1 0 58151 1 0 60152 1 0 61153 1 0 61154 1 0 62155 1 0 63156 1 0 64157 1 0 65158 1 0 66159 1 0 67160 1 0 68161 1 0 70162 1 0 70163 1 0 70164 1 0 71165 1 0 71166 1 0 72167 1 0 73168 1 0 74169 1 0 74170 1 0 75171 1 0 75172 1 0 77173 1 0 77174 1 0 77175 1 0 79176 1 0 79177 1 0 79178 1 0 80179 1 0 80180 1 0 81181 1 0 81182 1 0 83183 1 0 83184 1 0 83185 1 0 84186 1 0 85187 1 0 86188 1 0 89189 1 0 89190 1 0 89191 1 0 91192 1 0 94193 1 0 94194 1 0 94195 1 0 M END 3D SDF for HMDB0039481 (Acetylsoyasaponin A4)Mrv0541 02241209272D 95104 0 0 0 0 999 V2000 -1.0710 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6450 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 4.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 2.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 4.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 5.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 5.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9301 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5015 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 86 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 2 0 0 0 0 24 25 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 30 31 1 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 82 1 0 0 0 0 33 34 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 87 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 54 1 0 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 42 43 2 0 0 0 0 42 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 48 1 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 77 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 72 79 1 0 0 0 0 73 74 1 0 0 0 0 73 90 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 93 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 M END > <DATABASE_ID> HMDB0039481 > <DATABASE_NAME> hmdb > <SMILES> CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82) > <INCHI_KEY> KBGJRGWLUHSDLW-UHFFFAOYSA-N > <FORMULA> C64H100O31 > <MOLECULAR_WEIGHT> 1365.4602 > <EXACT_MASS> 1364.624856482 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_AVERAGE_POLARIZABILITY> 140.46177868335155 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> 0.82 > <JCHEM_LOGP> -1.9772951116666693 > <ALOGPS_LOGS> -3.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.90496855192926 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.317895772178047 > <JCHEM_PKA_STRONGEST_BASIC> -3.678622842890803 > <JCHEM_POLAR_SURFACE_AREA> 471.4900000000002 > <JCHEM_REFRACTIVITY> 313.8684 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.80e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0039481 (Acetylsoyasaponin A4)HMDB0039481 RDKit 3D Acetylsoyasaponin A4 195204 0 0 0 0 0 0 0 0999 V2000 17.7904 2.0969 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3149 1.9919 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6454 2.9493 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 0.8966 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2398 0.8651 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6745 0.8525 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5873 -0.0435 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6823 0.3413 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4407 -0.1767 -1.3872 O 0 0 0 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0 0 0 14.5514 -2.8950 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2135 -2.8553 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 33 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 69 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 15 84 1 0 84 85 1 0 8 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 88 90 2 0 86 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 93 95 2 0 91 5 1 0 84 10 1 0 82 17 1 0 82 24 1 0 78 25 1 0 76 28 1 0 73 29 1 0 45 35 1 0 56 47 1 0 67 58 1 0 1 96 1 0 1 97 1 0 1 98 1 0 5 99 1 0 6100 1 0 6101 1 0 8102 1 0 10103 1 0 11104 1 0 12105 1 0 13106 1 0 13107 1 0 15108 1 0 17109 1 0 18110 1 0 19111 1 0 21112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 24120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 30125 1 0 30126 1 0 30127 1 0 31128 1 0 31129 1 0 32130 1 0 32131 1 0 33132 1 0 35133 1 0 37134 1 0 40135 1 0 41136 1 0 42137 1 0 43138 1 0 44139 1 0 45140 1 0 47141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 52146 1 0 53147 1 0 54148 1 0 55149 1 0 56150 1 0 58151 1 0 60152 1 0 61153 1 0 61154 1 0 62155 1 0 63156 1 0 64157 1 0 65158 1 0 66159 1 0 67160 1 0 68161 1 0 70162 1 0 70163 1 0 70164 1 0 71165 1 0 71166 1 0 72167 1 0 73168 1 0 74169 1 0 74170 1 0 75171 1 0 75172 1 0 77173 1 0 77174 1 0 77175 1 0 79176 1 0 79177 1 0 79178 1 0 80179 1 0 80180 1 0 81181 1 0 81182 1 0 83183 1 0 83184 1 0 83185 1 0 84186 1 0 85187 1 0 86188 1 0 89189 1 0 89190 1 0 89191 1 0 91192 1 0 94193 1 0 94194 1 0 94195 1 0 M END PDB for HMDB0039481 (Acetylsoyasaponin A4)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -1.999 1.155 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.334 0.385 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.666 1.155 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.001 0.385 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.010 -0.795 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.666 4.235 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.666 2.695 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.001 3.465 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.335 2.695 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.335 1.155 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.667 0.385 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -10.002 1.155 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -10.002 2.695 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -11.334 3.465 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.668 2.695 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -14.003 3.465 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.991 -0.795 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -8.508 -0.526 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -8.667 -5.775 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -10.002 -6.544 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.002 -8.084 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.667 -8.854 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -10.002 5.775 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -11.334 5.005 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -12.668 5.775 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -14.003 0.385 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -12.668 1.155 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.334 0.385 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -11.334 -1.155 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -12.668 -1.925 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -14.003 -1.155 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -15.335 -1.925 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -16.670 -1.155 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -18.004 -1.925 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -11.334 -10.394 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -11.334 -8.854 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -12.668 -8.084 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -14.003 -8.854 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -14.003 -10.394 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.667 7.315 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.667 5.775 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.665 5.005 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.999 5.775 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.334 5.005 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.334 3.465 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.999 2.695 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.665 1.925 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.665 3.465 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.667 2.695 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.002 3.465 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.002 5.005 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.334 4.235 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.990 9.265 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.002 8.084 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.011 9.265 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 4.668 8.084 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.334 7.315 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.334 5.775 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 4.668 5.005 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 6.003 5.775 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 6.003 7.315 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 7.335 8.084 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.670 7.315 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 8.670 5.775 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.335 5.005 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 7.335 3.465 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 10.001 5.005 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 11.336 5.775 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 11.336 7.315 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 12.671 8.084 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.003 7.315 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 15.337 8.084 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 12.671 3.465 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 12.671 5.005 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 14.003 5.775 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 15.337 5.005 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.001 8.084 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 14.003 10.394 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 15.337 9.624 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 16.672 10.394 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -16.670 -4.235 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -15.335 -3.465 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -14.003 -4.235 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.668 -3.465 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -11.334 -4.235 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -11.334 -5.775 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -12.668 -6.544 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -14.003 -5.775 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 14.003 1.155 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 14.003 2.695 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 15.337 3.465 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 16.670 7.315 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 16.670 5.775 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 18.004 5.005 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.229 1.360 0.000 0.00 0.00 C+0 CONECT 1 2 46 CONECT 2 1 3 CONECT 3 2 4 7 CONECT 4 3 5 10 17 CONECT 5 4 CONECT 6 7 CONECT 7 3 6 8 45 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 4 9 11 CONECT 11 10 12 CONECT 12 11 13 28 CONECT 13 12 14 CONECT 14 13 15 24 CONECT 15 14 16 27 CONECT 16 15 CONECT 17 4 18 CONECT 18 17 CONECT 19 20 CONECT 20 19 21 86 CONECT 21 20 22 36 CONECT 22 21 CONECT 23 24 CONECT 24 14 23 25 CONECT 25 24 CONECT 26 27 CONECT 27 15 26 28 CONECT 28 12 27 29 CONECT 29 28 30 CONECT 30 29 31 84 CONECT 31 30 32 CONECT 32 31 33 82 CONECT 33 32 34 CONECT 34 33 CONECT 35 36 CONECT 36 21 35 37 CONECT 37 36 38 87 CONECT 38 37 39 CONECT 39 38 CONECT 40 41 54 CONECT 41 40 42 51 CONECT 42 41 43 48 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 7 44 46 CONECT 46 1 45 48 95 CONECT 47 48 CONECT 48 42 46 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 41 50 52 58 CONECT 52 51 CONECT 53 54 CONECT 54 40 53 55 57 CONECT 55 54 CONECT 56 57 CONECT 57 54 56 58 CONECT 58 51 57 59 CONECT 59 58 60 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 77 CONECT 64 63 65 67 CONECT 65 60 64 66 CONECT 66 65 CONECT 67 64 68 CONECT 68 67 69 74 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 79 CONECT 73 74 90 CONECT 74 68 73 75 CONECT 75 71 74 76 CONECT 76 75 93 CONECT 77 63 CONECT 78 79 CONECT 79 72 78 80 CONECT 80 79 CONECT 81 82 CONECT 82 32 81 83 CONECT 83 82 84 88 CONECT 84 30 83 85 CONECT 85 84 86 CONECT 86 20 85 87 CONECT 87 37 86 CONECT 88 83 CONECT 89 90 CONECT 90 73 89 91 CONECT 91 90 CONECT 92 93 CONECT 93 76 92 94 CONECT 94 93 CONECT 95 46 MASTER 0 0 0 0 0 0 0 0 95 0 208 0 END 3D PDB for HMDB0039481 (Acetylsoyasaponin A4)COMPND HMDB0039481 HETATM 1 C1 UNL 1 17.790 2.097 -0.137 1.00 0.00 C HETATM 2 C2 UNL 1 16.315 1.992 -0.145 1.00 0.00 C HETATM 3 O1 UNL 1 15.645 2.949 0.346 1.00 0.00 O HETATM 4 O2 UNL 1 15.644 0.897 -0.665 1.00 0.00 O HETATM 5 C3 UNL 1 14.240 0.865 -0.640 1.00 0.00 C HETATM 6 C4 UNL 1 13.674 0.853 -2.070 1.00 0.00 C HETATM 7 O3 UNL 1 12.587 -0.043 -2.149 1.00 0.00 O HETATM 8 C5 UNL 1 11.682 0.341 -1.139 1.00 0.00 C HETATM 9 O4 UNL 1 10.441 -0.177 -1.387 1.00 0.00 O HETATM 10 C6 UNL 1 9.451 0.763 -1.660 1.00 0.00 C HETATM 11 C7 UNL 1 9.026 0.480 -3.099 1.00 0.00 C HETATM 12 O5 UNL 1 10.067 0.742 -3.984 1.00 0.00 O HETATM 13 C8 UNL 1 8.642 -0.970 -3.268 1.00 0.00 C HETATM 14 O6 UNL 1 8.110 -1.531 -2.117 1.00 0.00 O HETATM 15 C9 UNL 1 7.395 -0.617 -1.355 1.00 0.00 C HETATM 16 O7 UNL 1 6.612 -1.144 -0.374 1.00 0.00 O HETATM 17 C10 UNL 1 5.243 -0.996 -0.587 1.00 0.00 C HETATM 18 C11 UNL 1 4.690 -2.352 -0.862 1.00 0.00 C HETATM 19 O8 UNL 1 3.734 -2.375 -1.864 1.00 0.00 O HETATM 20 C12 UNL 1 4.313 -3.109 0.351 1.00 0.00 C HETATM 21 C13 UNL 1 5.533 -3.685 1.053 1.00 0.00 C HETATM 22 C14 UNL 1 3.536 -4.346 -0.132 1.00 0.00 C HETATM 23 C15 UNL 1 3.433 -2.335 1.244 1.00 0.00 C HETATM 24 C16 UNL 1 3.382 -0.872 1.113 1.00 0.00 C HETATM 25 C17 UNL 1 2.053 -0.386 0.566 1.00 0.00 C HETATM 26 C18 UNL 1 1.260 -1.140 -0.134 1.00 0.00 C HETATM 27 C19 UNL 1 -0.034 -0.652 -0.663 1.00 0.00 C HETATM 28 C20 UNL 1 -0.453 0.578 0.036 1.00 0.00 C HETATM 29 C21 UNL 1 -1.830 1.084 -0.335 1.00 0.00 C HETATM 30 C22 UNL 1 -2.031 1.461 -1.738 1.00 0.00 C HETATM 31 C23 UNL 1 -2.747 -0.125 -0.062 1.00 0.00 C HETATM 32 C24 UNL 1 -4.182 0.203 -0.081 1.00 0.00 C HETATM 33 C25 UNL 1 -4.637 1.474 0.539 1.00 0.00 C HETATM 34 O9 UNL 1 -5.687 1.932 -0.297 1.00 0.00 O HETATM 35 C26 UNL 1 -6.918 1.901 0.303 1.00 0.00 C HETATM 36 O10 UNL 1 -7.545 3.115 0.199 1.00 0.00 O HETATM 37 C27 UNL 1 -7.626 3.642 -1.055 1.00 0.00 C HETATM 38 C28 UNL 1 -8.506 4.836 -1.030 1.00 0.00 C HETATM 39 O11 UNL 1 -8.728 5.486 -2.076 1.00 0.00 O HETATM 40 O12 UNL 1 -9.106 5.271 0.137 1.00 0.00 O HETATM 41 C29 UNL 1 -8.162 2.701 -2.097 1.00 0.00 C HETATM 42 O13 UNL 1 -7.860 3.191 -3.348 1.00 0.00 O HETATM 43 C30 UNL 1 -7.574 1.298 -1.943 1.00 0.00 C HETATM 44 O14 UNL 1 -8.318 0.477 -2.779 1.00 0.00 O HETATM 45 C31 UNL 1 -7.786 0.906 -0.508 1.00 0.00 C HETATM 46 O15 UNL 1 -9.134 1.104 -0.217 1.00 0.00 O HETATM 47 C32 UNL 1 -9.719 -0.026 0.338 1.00 0.00 C HETATM 48 O16 UNL 1 -10.179 0.162 1.628 1.00 0.00 O HETATM 49 C33 UNL 1 -11.213 1.042 1.775 1.00 0.00 C HETATM 50 C34 UNL 1 -10.807 2.485 1.687 1.00 0.00 C HETATM 51 O17 UNL 1 -9.871 2.821 2.680 1.00 0.00 O HETATM 52 C35 UNL 1 -12.373 0.789 0.866 1.00 0.00 C HETATM 53 O18 UNL 1 -13.182 -0.257 1.329 1.00 0.00 O HETATM 54 C36 UNL 1 -11.963 0.525 -0.556 1.00 0.00 C HETATM 55 O19 UNL 1 -11.684 1.678 -1.249 1.00 0.00 O HETATM 56 C37 UNL 1 -10.841 -0.486 -0.545 1.00 0.00 C HETATM 57 O20 UNL 1 -11.410 -1.679 -0.075 1.00 0.00 O HETATM 58 C38 UNL 1 -11.385 -2.698 -0.995 1.00 0.00 C HETATM 59 O21 UNL 1 -12.620 -3.202 -1.345 1.00 0.00 O HETATM 60 C39 UNL 1 -13.359 -3.529 -0.235 1.00 0.00 C HETATM 61 C40 UNL 1 -14.295 -4.697 -0.563 1.00 0.00 C HETATM 62 O22 UNL 1 -15.156 -4.352 -1.586 1.00 0.00 O HETATM 63 C41 UNL 1 -12.556 -3.881 0.974 1.00 0.00 C HETATM 64 O23 UNL 1 -13.269 -4.808 1.767 1.00 0.00 O HETATM 65 C42 UNL 1 -11.243 -4.553 0.634 1.00 0.00 C HETATM 66 O24 UNL 1 -11.419 -5.838 0.176 1.00 0.00 O HETATM 67 C43 UNL 1 -10.472 -3.787 -0.412 1.00 0.00 C HETATM 68 O25 UNL 1 -10.074 -4.584 -1.474 1.00 0.00 O HETATM 69 C44 UNL 1 -3.626 2.574 0.635 1.00 0.00 C HETATM 70 C45 UNL 1 -3.883 3.645 -0.388 1.00 0.00 C HETATM 71 C46 UNL 1 -3.891 3.258 1.978 1.00 0.00 C HETATM 72 O26 UNL 1 -5.179 3.774 2.038 1.00 0.00 O HETATM 73 C47 UNL 1 -2.205 2.085 0.713 1.00 0.00 C HETATM 74 C48 UNL 1 -1.216 3.135 0.983 1.00 0.00 C HETATM 75 C49 UNL 1 0.182 2.940 0.604 1.00 0.00 C HETATM 76 C50 UNL 1 0.619 1.626 0.064 1.00 0.00 C HETATM 77 C51 UNL 1 1.082 1.846 -1.378 1.00 0.00 C HETATM 78 C52 UNL 1 1.723 1.018 0.897 1.00 0.00 C HETATM 79 C53 UNL 1 1.245 1.115 2.359 1.00 0.00 C HETATM 80 C54 UNL 1 3.035 1.761 0.754 1.00 0.00 C HETATM 81 C55 UNL 1 4.033 1.089 -0.135 1.00 0.00 C HETATM 82 C56 UNL 1 4.556 -0.213 0.463 1.00 0.00 C HETATM 83 C57 UNL 1 5.591 0.233 1.483 1.00 0.00 C HETATM 84 C58 UNL 1 8.265 0.460 -0.774 1.00 0.00 C HETATM 85 O27 UNL 1 8.693 0.168 0.518 1.00 0.00 O HETATM 86 C59 UNL 1 12.164 -0.093 0.216 1.00 0.00 C HETATM 87 O28 UNL 1 11.650 -1.347 0.630 1.00 0.00 O HETATM 88 C60 UNL 1 11.116 -1.493 1.881 1.00 0.00 C HETATM 89 C61 UNL 1 10.587 -2.826 2.281 1.00 0.00 C HETATM 90 O29 UNL 1 11.054 -0.546 2.709 1.00 0.00 O HETATM 91 C62 UNL 1 13.681 -0.338 0.044 1.00 0.00 C HETATM 92 O30 UNL 1 14.201 -0.608 1.309 1.00 0.00 O HETATM 93 C63 UNL 1 14.739 -1.841 1.617 1.00 0.00 C HETATM 94 C64 UNL 1 15.313 -2.215 2.933 1.00 0.00 C HETATM 95 O31 UNL 1 14.744 -2.724 0.704 1.00 0.00 O HETATM 96 H1 UNL 1 18.206 2.365 0.848 1.00 0.00 H HETATM 97 H2 UNL 1 18.058 2.902 -0.862 1.00 0.00 H HETATM 98 H3 UNL 1 18.240 1.126 -0.431 1.00 0.00 H HETATM 99 H4 UNL 1 13.850 1.777 -0.180 1.00 0.00 H HETATM 100 H5 UNL 1 14.479 0.406 -2.696 1.00 0.00 H HETATM 101 H6 UNL 1 13.400 1.855 -2.398 1.00 0.00 H HETATM 102 H7 UNL 1 11.656 1.464 -1.160 1.00 0.00 H HETATM 103 H8 UNL 1 9.839 1.770 -1.603 1.00 0.00 H HETATM 104 H9 UNL 1 8.194 1.164 -3.357 1.00 0.00 H HETATM 105 H10 UNL 1 10.463 -0.094 -4.372 1.00 0.00 H HETATM 106 H11 UNL 1 7.855 -1.009 -4.048 1.00 0.00 H HETATM 107 H12 UNL 1 9.502 -1.559 -3.649 1.00 0.00 H HETATM 108 H13 UNL 1 6.715 -0.124 -2.104 1.00 0.00 H HETATM 109 H14 UNL 1 5.172 -0.448 -1.578 1.00 0.00 H HETATM 110 H15 UNL 1 5.541 -2.977 -1.317 1.00 0.00 H HETATM 111 H16 UNL 1 4.094 -1.953 -2.676 1.00 0.00 H HETATM 112 H17 UNL 1 5.959 -3.018 1.803 1.00 0.00 H HETATM 113 H18 UNL 1 6.300 -3.857 0.270 1.00 0.00 H HETATM 114 H19 UNL 1 5.336 -4.666 1.513 1.00 0.00 H HETATM 115 H20 UNL 1 2.964 -4.014 -1.019 1.00 0.00 H HETATM 116 H21 UNL 1 2.849 -4.712 0.646 1.00 0.00 H HETATM 117 H22 UNL 1 4.232 -5.130 -0.488 1.00 0.00 H HETATM 118 H23 UNL 1 2.421 -2.810 1.263 1.00 0.00 H HETATM 119 H24 UNL 1 3.797 -2.622 2.309 1.00 0.00 H HETATM 120 H25 UNL 1 3.378 -0.463 2.173 1.00 0.00 H HETATM 121 H26 UNL 1 1.552 -2.205 -0.353 1.00 0.00 H HETATM 122 H27 UNL 1 -0.063 -0.618 -1.766 1.00 0.00 H HETATM 123 H28 UNL 1 -0.763 -1.485 -0.407 1.00 0.00 H HETATM 124 H29 UNL 1 -0.588 0.264 1.121 1.00 0.00 H HETATM 125 H30 UNL 1 -3.048 1.108 -2.077 1.00 0.00 H HETATM 126 H31 UNL 1 -1.338 0.834 -2.374 1.00 0.00 H HETATM 127 H32 UNL 1 -1.996 2.515 -2.010 1.00 0.00 H HETATM 128 H33 UNL 1 -2.575 -0.878 -0.892 1.00 0.00 H HETATM 129 H34 UNL 1 -2.435 -0.635 0.864 1.00 0.00 H HETATM 130 H35 UNL 1 -4.700 -0.680 0.415 1.00 0.00 H HETATM 131 H36 UNL 1 -4.553 0.091 -1.148 1.00 0.00 H HETATM 132 H37 UNL 1 -5.139 1.227 1.496 1.00 0.00 H HETATM 133 H38 UNL 1 -6.889 1.568 1.361 1.00 0.00 H HETATM 134 H39 UNL 1 -6.607 3.940 -1.394 1.00 0.00 H HETATM 135 H40 UNL 1 -9.014 4.840 1.027 1.00 0.00 H HETATM 136 H41 UNL 1 -9.243 2.646 -1.979 1.00 0.00 H HETATM 137 H42 UNL 1 -7.227 3.943 -3.255 1.00 0.00 H HETATM 138 H43 UNL 1 -6.495 1.296 -2.222 1.00 0.00 H HETATM 139 H44 UNL 1 -8.586 0.976 -3.594 1.00 0.00 H HETATM 140 H45 UNL 1 -7.462 -0.130 -0.265 1.00 0.00 H HETATM 141 H46 UNL 1 -8.981 -0.871 0.412 1.00 0.00 H HETATM 142 H47 UNL 1 -11.600 0.898 2.827 1.00 0.00 H HETATM 143 H48 UNL 1 -11.722 3.091 1.923 1.00 0.00 H HETATM 144 H49 UNL 1 -10.475 2.800 0.688 1.00 0.00 H HETATM 145 H50 UNL 1 -10.282 2.864 3.567 1.00 0.00 H HETATM 146 H51 UNL 1 -13.008 1.700 0.869 1.00 0.00 H HETATM 147 H52 UNL 1 -13.289 -0.218 2.314 1.00 0.00 H HETATM 148 H53 UNL 1 -12.869 0.071 -1.051 1.00 0.00 H HETATM 149 H54 UNL 1 -12.511 2.063 -1.581 1.00 0.00 H HETATM 150 H55 UNL 1 -10.496 -0.648 -1.590 1.00 0.00 H HETATM 151 H56 UNL 1 -10.906 -2.303 -1.915 1.00 0.00 H HETATM 152 H57 UNL 1 -14.049 -2.667 -0.015 1.00 0.00 H HETATM 153 H58 UNL 1 -13.680 -5.574 -0.871 1.00 0.00 H HETATM 154 H59 UNL 1 -14.877 -4.992 0.332 1.00 0.00 H HETATM 155 H60 UNL 1 -14.825 -4.644 -2.479 1.00 0.00 H HETATM 156 H61 UNL 1 -12.381 -2.996 1.589 1.00 0.00 H HETATM 157 H62 UNL 1 -14.097 -4.397 2.142 1.00 0.00 H HETATM 158 H63 UNL 1 -10.656 -4.578 1.573 1.00 0.00 H HETATM 159 H64 UNL 1 -10.740 -6.422 0.597 1.00 0.00 H HETATM 160 H65 UNL 1 -9.610 -3.269 0.071 1.00 0.00 H HETATM 161 H66 UNL 1 -10.054 -5.532 -1.194 1.00 0.00 H HETATM 162 H67 UNL 1 -4.672 4.365 -0.057 1.00 0.00 H HETATM 163 H68 UNL 1 -4.346 3.160 -1.303 1.00 0.00 H HETATM 164 H69 UNL 1 -3.053 4.215 -0.754 1.00 0.00 H HETATM 165 H70 UNL 1 -3.718 2.496 2.756 1.00 0.00 H HETATM 166 H71 UNL 1 -3.192 4.086 2.164 1.00 0.00 H HETATM 167 H72 UNL 1 -5.704 3.352 2.757 1.00 0.00 H HETATM 168 H73 UNL 1 -2.226 1.442 1.664 1.00 0.00 H HETATM 169 H74 UNL 1 -1.617 4.108 0.567 1.00 0.00 H HETATM 170 H75 UNL 1 -1.244 3.379 2.096 1.00 0.00 H HETATM 171 H76 UNL 1 0.466 3.769 -0.120 1.00 0.00 H HETATM 172 H77 UNL 1 0.884 3.190 1.461 1.00 0.00 H HETATM 173 H78 UNL 1 2.012 2.447 -1.414 1.00 0.00 H HETATM 174 H79 UNL 1 1.249 0.931 -1.934 1.00 0.00 H HETATM 175 H80 UNL 1 0.358 2.468 -1.944 1.00 0.00 H HETATM 176 H81 UNL 1 0.232 1.541 2.447 1.00 0.00 H HETATM 177 H82 UNL 1 1.999 1.705 2.957 1.00 0.00 H HETATM 178 H83 UNL 1 1.214 0.122 2.830 1.00 0.00 H HETATM 179 H84 UNL 1 2.902 2.813 0.460 1.00 0.00 H HETATM 180 H85 UNL 1 3.483 1.786 1.775 1.00 0.00 H HETATM 181 H86 UNL 1 4.897 1.792 -0.222 1.00 0.00 H HETATM 182 H87 UNL 1 3.691 0.806 -1.136 1.00 0.00 H HETATM 183 H88 UNL 1 6.187 1.089 1.146 1.00 0.00 H HETATM 184 H89 UNL 1 5.103 0.414 2.472 1.00 0.00 H HETATM 185 H90 UNL 1 6.299 -0.625 1.663 1.00 0.00 H HETATM 186 H91 UNL 1 7.682 1.414 -0.705 1.00 0.00 H HETATM 187 H92 UNL 1 8.603 -0.833 0.618 1.00 0.00 H HETATM 188 H93 UNL 1 12.046 0.671 1.010 1.00 0.00 H HETATM 189 H94 UNL 1 11.420 -3.574 2.260 1.00 0.00 H HETATM 190 H95 UNL 1 9.790 -3.108 1.575 1.00 0.00 H HETATM 191 H96 UNL 1 10.199 -2.806 3.307 1.00 0.00 H HETATM 192 H97 UNL 1 13.792 -1.253 -0.586 1.00 0.00 H HETATM 193 H98 UNL 1 15.458 -1.367 3.604 1.00 0.00 H HETATM 194 H99 UNL 1 14.551 -2.895 3.416 1.00 0.00 H HETATM 195 HA0 UNL 1 16.213 -2.855 2.803 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 91 99 CONECT 6 7 100 101 CONECT 7 8 CONECT 8 9 86 102 CONECT 9 10 CONECT 10 11 84 103 CONECT 11 12 13 104 CONECT 12 105 CONECT 13 14 106 107 CONECT 14 15 CONECT 15 16 84 108 CONECT 16 17 CONECT 17 18 82 109 CONECT 18 19 20 110 CONECT 19 111 CONECT 20 21 22 23 CONECT 21 112 113 114 CONECT 22 115 116 117 CONECT 23 24 118 119 CONECT 24 25 82 120 CONECT 25 26 26 78 CONECT 26 27 121 CONECT 27 28 122 123 CONECT 28 29 76 124 CONECT 29 30 31 73 CONECT 30 125 126 127 CONECT 31 32 128 129 CONECT 32 33 130 131 CONECT 33 34 69 132 CONECT 34 35 CONECT 35 36 45 133 CONECT 36 37 CONECT 37 38 41 134 CONECT 38 39 39 40 CONECT 40 135 CONECT 41 42 43 136 CONECT 42 137 CONECT 43 44 45 138 CONECT 44 139 CONECT 45 46 140 CONECT 46 47 CONECT 47 48 56 141 CONECT 48 49 CONECT 49 50 52 142 CONECT 50 51 143 144 CONECT 51 145 CONECT 52 53 54 146 CONECT 53 147 CONECT 54 55 56 148 CONECT 55 149 CONECT 56 57 150 CONECT 57 58 CONECT 58 59 67 151 CONECT 59 60 CONECT 60 61 63 152 CONECT 61 62 153 154 CONECT 62 155 CONECT 63 64 65 156 CONECT 64 157 CONECT 65 66 67 158 CONECT 66 159 CONECT 67 68 160 CONECT 68 161 CONECT 69 70 71 73 CONECT 70 162 163 164 CONECT 71 72 165 166 CONECT 72 167 CONECT 73 74 168 CONECT 74 75 169 170 CONECT 75 76 171 172 CONECT 76 77 78 CONECT 77 173 174 175 CONECT 78 79 80 CONECT 79 176 177 178 CONECT 80 81 179 180 CONECT 81 82 181 182 CONECT 82 83 CONECT 83 183 184 185 CONECT 84 85 186 CONECT 85 187 CONECT 86 87 91 188 CONECT 87 88 CONECT 88 89 90 90 CONECT 89 189 190 191 CONECT 91 92 192 CONECT 92 93 CONECT 93 94 95 95 CONECT 94 193 194 195 END SMILES for HMDB0039481 (Acetylsoyasaponin A4)CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O INCHI for HMDB0039481 (Acetylsoyasaponin A4)InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82) 3D Structure for HMDB0039481 (Acetylsoyasaponin A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C64H100O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1365.4602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1364.624856482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 117230-33-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KBGJRGWLUHSDLW-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | FDB019085 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00054752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 14186205 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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