Showing metabocard for Soyasaponin II (HMDB0034650)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 19:32:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034650 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Soyasaponin II | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Soyasaponin II, also known as soyasaponin b-ii, 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 Soyasaponin II. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034650 (Soyasaponin II)Mrv1652309272006252D 70 77 0 0 0 0 999 V2000 2497.7177 2496.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4299 2497.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5773 2498.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5773 2497.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.8546 2497.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5691 2500.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4287 2500.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.9981 2497.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.7124 2497.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2835 2497.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4287 2498.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2835 2500.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2499.1423 2499.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2497.0054 2497.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2495.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2493.8714 2497.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.3411 2496.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.5786 2497.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2495.5786 2495.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.7177 2499.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2497.0057 2498.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.2912 2498.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.2912 2497.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.0057 2497.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.5786 2497.1277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2495.5786 2496.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.2930 2495.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.0075 2496.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2497.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.1518 2497.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.1518 2496.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2495.8904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.1423 2500.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4278 2499.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.8567 2498.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.8567 2499.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.4304 2498.7882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2497.7159 2498.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.7159 2497.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2498.4304 2497.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1449 2497.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1449 2498.3758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9987 2500.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2842 2499.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2842 2498.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.9987 2498.3874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.7131 2498.7998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2502.7131 2499.6249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.9987 2500.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.1394 2502.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.8551 2501.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5700 2500.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2848 2501.2745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.2847 2502.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.5700 2502.5127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2499.8551 2502.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9994 2501.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2503.4282 2503.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4293 2504.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.5706 2504.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0004 2505.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.7136 2503.7498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9991 2503.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2847 2503.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2848 2504.5749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.9991 2504.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.7136 2504.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9991 2502.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.5701 2503.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.7136 2502.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 32 15 1 6 0 0 0 30 17 1 0 0 0 0 30 16 1 0 0 0 0 29 25 1 0 0 0 0 32 26 1 0 0 0 0 25 18 1 6 0 0 0 26 19 1 6 0 0 0 23 25 1 0 0 0 0 28 24 1 0 0 0 0 24 14 1 1 0 0 0 36 6 1 6 0 0 0 35 5 1 1 0 0 0 35 3 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 34 37 1 0 0 0 0 42 35 1 0 0 0 0 38 20 1 1 0 0 0 39 1 1 6 0 0 0 42 13 1 1 0 0 0 37 2 1 6 0 0 0 46 8 1 1 0 0 0 47 11 1 6 0 0 0 48 7 1 1 0 0 0 44 12 1 6 0 0 0 6 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 51 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 50 1 6 0 0 0 49 53 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 57 1 1 0 0 0 43 49 1 6 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 65 60 1 1 0 0 0 66 61 1 6 0 0 0 67 59 1 1 0 0 0 62 58 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 63 68 1 0 0 0 0 55 69 1 6 0 0 0 54 68 1 1 0 0 0 63 70 1 1 0 0 0 M END 3D MOL for HMDB0034650 (Soyasaponin II)HMDB0034650 RDKit 3D Soyasaponin II 140147 0 0 0 0 0 0 0 0999 V2000 9.3547 -1.6376 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -0.1645 1.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4794 0.6032 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 0.3872 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1755 0.9394 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 0.0514 -1.6011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9974 -0.1405 -1.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8603 0.1155 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.1330 0.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6178 2.3976 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7236 3.4416 0.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 2.1831 2.4601 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9180 1.1653 2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 1.7542 3.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4766 2.6529 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 2.7190 5.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 3.4251 4.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.8258 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 0.7730 1.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5220 0.8137 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -0.2555 0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4970 0.2616 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.1746 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 0.4497 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6607 1.2577 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.9297 -0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9293 -1.7380 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -2.0217 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -0.7471 -0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4907 -0.1876 -2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 0.2471 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1976 1.4930 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.3426 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2744 0.1712 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7170 0.2038 -0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5539 1.1077 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2219 0.5342 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3406 0.3354 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 1.5522 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9791 -0.7402 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0082 -1.6900 0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6676 -2.8679 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3390 -1.1279 -0.7066 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3946 -1.0082 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3776 -2.1782 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -2.3113 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -1.0422 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1640 -1.1211 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -0.9924 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4513 -2.4822 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -0.6547 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -1.3289 -2.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -1.4492 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.8339 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -0.6505 -3.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3405 -1.1366 -4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 0.2919 -3.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3423 0.1286 -3.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 1.0436 -1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1968 0.1720 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5400 1.5366 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6336 2.0106 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8664 0.3422 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7649 0.6889 1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 -1.9299 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8915 -2.2753 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8138 -1.8507 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6109 -0.0537 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -0.6766 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -0.9526 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 0.5235 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 1.4659 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 2.5942 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 3.9248 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 3.1307 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5792 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 0.7009 3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 3.2169 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -0.1386 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.8968 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.5061 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.9295 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 1.9874 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.6713 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.0066 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 1.9005 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 0.6857 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -1.4238 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -1.2963 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -2.7274 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -2.7175 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.5092 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -0.4824 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 0.9175 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -0.6418 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -0.2188 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 1.8543 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 2.3506 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 2.2683 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7292 0.6569 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0530 2.0507 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 1.4754 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4303 0.9892 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8846 0.6535 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -0.7223 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9689 1.1159 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9166 1.7115 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8495 2.4871 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8944 -0.5915 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2422 -1.1788 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2894 -2.0178 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9990 -3.3007 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2292 -0.3767 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7651 -2.0135 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8515 -0.5989 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2492 -2.1059 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9465 -3.1554 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 -2.9306 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 -3.0014 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -0.1674 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -1.6588 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -1.8221 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -3.0541 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -2.5666 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -2.8955 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 0.3977 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -1.1262 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -0.7933 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -2.4148 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -2.5049 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.1429 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -2.1267 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 1.3308 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4957 -0.8367 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 1.9713 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6058 0.6792 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1227 2.3296 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9313 2.8977 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3598 -0.4024 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 1.0609 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 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 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 6 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 1 26 49 1 0 49 50 1 1 49 51 1 0 51 52 1 0 7 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 4 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 2 1 0 57 6 1 0 19 9 1 0 49 21 1 0 31 24 1 0 47 34 1 0 47 29 1 0 43 35 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 4 69 1 1 6 70 1 6 7 71 1 6 9 72 1 6 10 73 1 6 11 74 1 0 12 75 1 1 13 76 1 0 14 77 1 1 17 78 1 0 19 79 1 1 21 80 1 1 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 25 85 1 0 25 86 1 0 25 87 1 0 26 88 1 1 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 30 93 1 0 30 94 1 0 30 95 1 0 31 96 1 1 32 97 1 0 32 98 1 0 33 99 1 0 35100 1 6 36101 1 0 36102 1 0 38103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 1 42112 1 0 44113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 50123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 54129 1 0 54130 1 0 55131 1 6 56132 1 0 57133 1 1 58134 1 0 59135 1 6 60136 1 0 61137 1 1 62138 1 0 63139 1 6 64140 1 0 M END 3D SDF for HMDB0034650 (Soyasaponin II)Mrv1652309272006252D 70 77 0 0 0 0 999 V2000 2497.7177 2496.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4299 2497.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5773 2498.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5773 2497.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.8546 2497.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5691 2500.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4287 2500.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.9981 2497.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.7124 2497.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2835 2497.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4287 2498.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2835 2500.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2499.1423 2499.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2497.0054 2497.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2495.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2493.8714 2497.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.3411 2496.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.5786 2497.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2495.5786 2495.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.7177 2499.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2497.0057 2498.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.2912 2498.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.2912 2497.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.0057 2497.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.5786 2497.1277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2495.5786 2496.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.2930 2495.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.0075 2496.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2497.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.1518 2497.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.1518 2496.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.8662 2495.8904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.1423 2500.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.4278 2499.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.8567 2498.7967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.8567 2499.6218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.4304 2498.7882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2497.7159 2498.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.7159 2497.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2498.4304 2497.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1449 2497.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.1449 2498.3758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9987 2500.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2842 2499.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2842 2498.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.9987 2498.3874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.7131 2498.7998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2502.7131 2499.6249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.9987 2500.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.1394 2502.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.8551 2501.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5700 2500.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2848 2501.2745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.2847 2502.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.5700 2502.5127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2499.8551 2502.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9994 2501.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2503.4282 2503.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.4293 2504.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.5706 2504.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.0004 2505.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.7136 2503.7498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9991 2503.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.2847 2503.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.2848 2504.5749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.9991 2504.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.7136 2504.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.9991 2502.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.5701 2503.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.7136 2502.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 32 15 1 6 0 0 0 30 17 1 0 0 0 0 30 16 1 0 0 0 0 29 25 1 0 0 0 0 32 26 1 0 0 0 0 25 18 1 6 0 0 0 26 19 1 6 0 0 0 23 25 1 0 0 0 0 28 24 1 0 0 0 0 24 14 1 1 0 0 0 36 6 1 6 0 0 0 35 5 1 1 0 0 0 35 3 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 34 37 1 0 0 0 0 42 35 1 0 0 0 0 38 20 1 1 0 0 0 39 1 1 6 0 0 0 42 13 1 1 0 0 0 37 2 1 6 0 0 0 46 8 1 1 0 0 0 47 11 1 6 0 0 0 48 7 1 1 0 0 0 44 12 1 6 0 0 0 6 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 51 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 50 1 6 0 0 0 49 53 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 57 1 1 0 0 0 43 49 1 6 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 65 60 1 1 0 0 0 66 61 1 6 0 0 0 67 59 1 1 0 0 0 62 58 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 63 68 1 0 0 0 0 55 69 1 6 0 0 0 54 68 1 1 0 0 0 63 70 1 1 0 0 0 M END > <DATABASE_ID> HMDB0034650 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 > <INCHI_KEY> IBZLICPLPYSFNZ-IVWMTKFPSA-N > <FORMULA> C47H76O17 > <MOLECULAR_WEIGHT> 913.108 > <EXACT_MASS> 912.508250987 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 140 > <JCHEM_AVERAGE_POLARIZABILITY> 98.4104194836902 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> 2.52 > <JCHEM_LOGP> 1.5765711203333344 > <ALOGPS_LOGS> -3.84 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.05800285389697 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3639410301541948 > <JCHEM_PKA_STRONGEST_BASIC> -3.6121826294395296 > <JCHEM_POLAR_SURFACE_AREA> 274.74999999999994 > <JCHEM_REFRACTIVITY> 224.7986 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.32e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> soyasaponin II > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034650 (Soyasaponin II)HMDB0034650 RDKit 3D Soyasaponin II 140147 0 0 0 0 0 0 0 0999 V2000 9.3547 -1.6376 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -0.1645 1.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4794 0.6032 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 0.3872 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1755 0.9394 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 0.0514 -1.6011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9974 -0.1405 -1.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8603 0.1155 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.1330 0.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6178 2.3976 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7236 3.4416 0.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 2.1831 2.4601 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9180 1.1653 2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 1.7542 3.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4766 2.6529 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 2.7190 5.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 3.4251 4.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 1.8258 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 0.7730 1.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5220 0.8137 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -0.2555 0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4970 0.2616 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.1746 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 0.4497 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6607 1.2577 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.9297 -0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9293 -1.7380 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -2.0217 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -0.7471 -0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4907 -0.1876 -2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 0.2471 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1976 1.4930 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.3426 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2744 0.1712 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7170 0.2038 -0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5539 1.1077 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2219 0.5342 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3406 0.3354 2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 1.5522 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9791 -0.7402 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0082 -1.6900 0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6676 -2.8679 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3390 -1.1279 -0.7066 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3946 -1.0082 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3776 -2.1782 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -2.3113 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -1.0422 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1640 -1.1211 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -0.9924 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4513 -2.4822 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -0.6547 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -1.3289 -2.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -1.4492 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.8339 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -0.6505 -3.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3405 -1.1366 -4.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 0.2919 -3.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3423 0.1286 -3.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 1.0436 -1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1968 0.1720 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5400 1.5366 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6336 2.0106 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8664 0.3422 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7649 0.6889 1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 -1.9299 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8915 -2.2753 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8138 -1.8507 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6109 -0.0537 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -0.6766 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -0.9526 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 0.5235 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 1.4659 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 2.5942 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 3.9248 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 3.1307 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 1.5792 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 0.7009 3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 3.2169 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -0.1386 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.8968 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.5061 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.9295 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 1.9874 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.6713 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.0066 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 1.9005 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 0.6857 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -1.4238 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -1.2963 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -2.7274 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -2.7175 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -2.5092 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -0.4824 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 0.9175 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -0.6418 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -0.2188 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 1.8543 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 2.3506 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 2.2683 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7292 0.6569 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0530 2.0507 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4002 1.4754 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4303 0.9892 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8846 0.6535 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -0.7223 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9689 1.1159 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9166 1.7115 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8495 2.4871 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8944 -0.5915 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2422 -1.1788 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2894 -2.0178 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9990 -3.3007 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2292 -0.3767 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7651 -2.0135 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8515 -0.5989 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2492 -2.1059 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9465 -3.1554 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 -2.9306 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 -3.0014 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -0.1674 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -1.6588 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -1.8221 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -3.0541 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -2.5666 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -2.8955 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 0.3977 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -1.1262 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -0.7933 -3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -2.4148 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -2.5049 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.1429 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -2.1267 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 1.3308 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4957 -0.8367 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 1.9713 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6058 0.6792 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1227 2.3296 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9313 2.8977 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3598 -0.4024 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5958 1.0609 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 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 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 6 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 1 26 49 1 0 49 50 1 1 49 51 1 0 51 52 1 0 7 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 4 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 2 1 0 57 6 1 0 19 9 1 0 49 21 1 0 31 24 1 0 47 34 1 0 47 29 1 0 43 35 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 4 69 1 1 6 70 1 6 7 71 1 6 9 72 1 6 10 73 1 6 11 74 1 0 12 75 1 1 13 76 1 0 14 77 1 1 17 78 1 0 19 79 1 1 21 80 1 1 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 25 85 1 0 25 86 1 0 25 87 1 0 26 88 1 1 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 30 93 1 0 30 94 1 0 30 95 1 0 31 96 1 1 32 97 1 0 32 98 1 0 33 99 1 0 35100 1 6 36101 1 0 36102 1 0 38103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 1 42112 1 0 44113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 48120 1 0 48121 1 0 48122 1 0 50123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 54129 1 0 54130 1 0 55131 1 6 56132 1 0 57133 1 1 58134 1 0 59135 1 6 60136 1 0 61137 1 1 62138 1 0 63139 1 6 64140 1 0 M END PDB for HMDB0034650 (Soyasaponin II)HEADER PROTEIN 27-SEP-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-SEP-20 0 HETATM 1 C UNK 0 4662.4064660.547 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4663.7364662.874 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4667.7444663.669 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 4667.7444662.130 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 4666.3954662.874 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 4667.7294666.738 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 4673.0674666.738 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 4670.3964662.118 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 4671.7304661.346 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 4669.0634661.346 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 4673.0674663.658 0.000 0.00 0.00 O+0 HETATM 12 H UNK 0 4669.0634667.506 0.000 0.00 0.00 H+0 HETATM 13 H UNK 0 4665.0664665.179 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 4661.0774662.852 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 4657.0844657.441 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4655.2274662.760 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4654.2374661.044 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 4658.4134662.852 0.000 0.00 0.00 H+0 HETATM 19 C UNK 0 4658.4134658.220 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 4662.4064665.179 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 4661.0774664.400 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4659.7444663.630 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4659.7444662.090 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4661.0774661.320 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4658.4134661.305 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4658.4134659.765 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4659.7474658.995 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4661.0814659.765 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4657.0844662.075 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4655.7504661.305 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4655.7504659.765 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4657.0844658.995 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4665.0664666.731 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4663.7324665.961 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4666.3994664.421 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4666.3994665.961 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4663.7374664.405 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4662.4034663.635 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4662.4034662.095 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4663.7374661.325 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4665.0704662.095 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4665.0704663.635 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4670.3984666.736 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4669.0644665.966 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 4669.0644664.426 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 4670.3984663.657 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4671.7314664.426 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4671.7314665.966 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4670.3984668.276 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 4665.0604671.357 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 4666.3964669.046 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4667.7314668.275 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 4669.0654669.046 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4669.0654670.587 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4667.7314671.357 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4666.3964670.587 0.000 0.00 0.00 C+0 HETATM 57 H UNK 0 4670.3994669.816 0.000 0.00 0.00 H+0 HETATM 58 O UNK 0 4673.0664672.895 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 4673.0684675.978 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 4667.7324675.975 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 4670.4014677.518 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 4671.7324673.666 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4670.3984672.897 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 4669.0654673.666 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 4669.0654675.206 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4670.3984675.977 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4671.7324675.206 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 4670.3984671.357 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 4667.7314672.898 0.000 0.00 0.00 O+0 HETATM 70 H UNK 0 4671.7324672.127 0.000 0.00 0.00 H+0 CONECT 1 39 CONECT 2 37 CONECT 3 4 35 CONECT 4 3 CONECT 5 35 CONECT 6 36 44 CONECT 7 48 CONECT 8 9 10 46 CONECT 9 8 CONECT 10 8 CONECT 11 47 CONECT 12 44 CONECT 13 42 CONECT 14 24 CONECT 15 32 CONECT 16 30 CONECT 17 30 CONECT 18 25 CONECT 19 26 CONECT 20 38 CONECT 21 22 38 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 28 14 39 CONECT 25 26 29 18 23 CONECT 26 25 27 32 19 CONECT 27 26 28 CONECT 28 27 24 CONECT 29 30 25 CONECT 30 29 31 17 16 CONECT 31 30 32 CONECT 32 31 15 26 CONECT 33 34 36 CONECT 34 33 37 CONECT 35 36 5 3 42 CONECT 36 33 35 6 CONECT 37 38 42 34 2 CONECT 38 37 39 21 20 CONECT 39 38 40 24 1 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 37 41 35 13 CONECT 43 44 48 49 CONECT 44 43 12 6 45 CONECT 45 44 46 CONECT 46 47 8 45 CONECT 47 46 48 11 CONECT 48 43 47 7 CONECT 49 53 43 CONECT 50 56 CONECT 51 56 52 CONECT 52 51 53 CONECT 53 54 49 52 57 CONECT 54 53 55 68 CONECT 55 54 56 69 CONECT 56 51 55 50 CONECT 57 53 CONECT 58 62 CONECT 59 67 CONECT 60 65 CONECT 61 66 CONECT 62 63 67 58 CONECT 63 62 64 68 70 CONECT 64 63 65 CONECT 65 66 60 64 CONECT 66 65 67 61 CONECT 67 62 66 59 CONECT 68 63 54 CONECT 69 55 CONECT 70 63 MASTER 0 0 0 0 0 0 0 0 70 0 154 0 END 3D PDB for HMDB0034650 (Soyasaponin II)COMPND HMDB0034650 HETATM 1 C1 UNL 1 9.355 -1.638 1.090 1.00 0.00 C HETATM 2 C2 UNL 1 9.563 -0.164 1.373 1.00 0.00 C HETATM 3 O1 UNL 1 8.479 0.603 0.943 1.00 0.00 O HETATM 4 C3 UNL 1 8.338 0.387 -0.426 1.00 0.00 C HETATM 5 O2 UNL 1 7.176 0.939 -0.950 1.00 0.00 O HETATM 6 C4 UNL 1 6.380 0.051 -1.601 1.00 0.00 C HETATM 7 C5 UNL 1 4.997 -0.141 -1.033 1.00 0.00 C HETATM 8 O3 UNL 1 4.860 0.115 0.300 1.00 0.00 O HETATM 9 C6 UNL 1 3.930 1.133 0.483 1.00 0.00 C HETATM 10 C7 UNL 1 4.618 2.398 1.012 1.00 0.00 C HETATM 11 O4 UNL 1 3.724 3.442 0.839 1.00 0.00 O HETATM 12 C8 UNL 1 4.976 2.183 2.460 1.00 0.00 C HETATM 13 O5 UNL 1 5.918 1.165 2.592 1.00 0.00 O HETATM 14 C9 UNL 1 3.690 1.754 3.167 1.00 0.00 C HETATM 15 C10 UNL 1 3.477 2.653 4.303 1.00 0.00 C HETATM 16 O6 UNL 1 4.335 2.719 5.213 1.00 0.00 O HETATM 17 O7 UNL 1 2.333 3.425 4.372 1.00 0.00 O HETATM 18 O8 UNL 1 2.611 1.826 2.285 1.00 0.00 O HETATM 19 C11 UNL 1 2.749 0.773 1.322 1.00 0.00 C HETATM 20 O9 UNL 1 1.522 0.814 0.634 1.00 0.00 O HETATM 21 C12 UNL 1 0.697 -0.255 0.924 1.00 0.00 C HETATM 22 C13 UNL 1 -0.497 0.262 1.731 1.00 0.00 C HETATM 23 C14 UNL 1 -1.311 1.175 0.874 1.00 0.00 C HETATM 24 C15 UNL 1 -1.953 0.450 -0.321 1.00 0.00 C HETATM 25 C16 UNL 1 -1.661 1.258 -1.523 1.00 0.00 C HETATM 26 C17 UNL 1 -1.342 -0.930 -0.332 1.00 0.00 C HETATM 27 C18 UNL 1 -1.929 -1.738 -1.428 1.00 0.00 C HETATM 28 C19 UNL 1 -3.384 -2.022 -1.048 1.00 0.00 C HETATM 29 C20 UNL 1 -4.144 -0.747 -0.816 1.00 0.00 C HETATM 30 C21 UNL 1 -4.491 -0.188 -2.178 1.00 0.00 C HETATM 31 C22 UNL 1 -3.397 0.247 0.029 1.00 0.00 C HETATM 32 C23 UNL 1 -4.198 1.493 0.213 1.00 0.00 C HETATM 33 C24 UNL 1 -5.619 1.343 -0.106 1.00 0.00 C HETATM 34 C25 UNL 1 -6.274 0.171 -0.242 1.00 0.00 C HETATM 35 C26 UNL 1 -7.717 0.204 -0.571 1.00 0.00 C HETATM 36 C27 UNL 1 -8.554 1.108 0.244 1.00 0.00 C HETATM 37 C28 UNL 1 -9.222 0.534 1.445 1.00 0.00 C HETATM 38 C29 UNL 1 -8.341 0.335 2.628 1.00 0.00 C HETATM 39 C30 UNL 1 -10.306 1.552 1.845 1.00 0.00 C HETATM 40 C31 UNL 1 -9.979 -0.740 1.149 1.00 0.00 C HETATM 41 C32 UNL 1 -9.008 -1.690 0.505 1.00 0.00 C HETATM 42 O10 UNL 1 -9.668 -2.868 0.076 1.00 0.00 O HETATM 43 C33 UNL 1 -8.339 -1.128 -0.707 1.00 0.00 C HETATM 44 C34 UNL 1 -9.395 -1.008 -1.837 1.00 0.00 C HETATM 45 C35 UNL 1 -7.378 -2.178 -1.215 1.00 0.00 C HETATM 46 C36 UNL 1 -6.115 -2.311 -0.449 1.00 0.00 C HETATM 47 C37 UNL 1 -5.449 -1.042 -0.051 1.00 0.00 C HETATM 48 C38 UNL 1 -5.164 -1.121 1.443 1.00 0.00 C HETATM 49 C39 UNL 1 0.144 -0.992 -0.239 1.00 0.00 C HETATM 50 C40 UNL 1 0.451 -2.482 0.033 1.00 0.00 C HETATM 51 C41 UNL 1 0.902 -0.655 -1.477 1.00 0.00 C HETATM 52 O11 UNL 1 0.418 -1.329 -2.618 1.00 0.00 O HETATM 53 O12 UNL 1 4.594 -1.449 -1.296 1.00 0.00 O HETATM 54 C42 UNL 1 4.931 -1.834 -2.594 1.00 0.00 C HETATM 55 C43 UNL 1 5.091 -0.651 -3.524 1.00 0.00 C HETATM 56 O13 UNL 1 5.340 -1.137 -4.796 1.00 0.00 O HETATM 57 C44 UNL 1 6.202 0.292 -3.081 1.00 0.00 C HETATM 58 O14 UNL 1 7.342 0.129 -3.825 1.00 0.00 O HETATM 59 C45 UNL 1 9.517 1.044 -1.109 1.00 0.00 C HETATM 60 O15 UNL 1 10.197 0.172 -1.941 1.00 0.00 O HETATM 61 C46 UNL 1 10.540 1.537 -0.076 1.00 0.00 C HETATM 62 O16 UNL 1 11.634 2.011 -0.755 1.00 0.00 O HETATM 63 C47 UNL 1 10.866 0.342 0.798 1.00 0.00 C HETATM 64 O17 UNL 1 11.765 0.689 1.813 1.00 0.00 O HETATM 65 H1 UNL 1 8.295 -1.930 1.154 1.00 0.00 H HETATM 66 H2 UNL 1 9.892 -2.275 1.832 1.00 0.00 H HETATM 67 H3 UNL 1 9.814 -1.851 0.109 1.00 0.00 H HETATM 68 H4 UNL 1 9.611 -0.054 2.481 1.00 0.00 H HETATM 69 H5 UNL 1 8.333 -0.677 -0.689 1.00 0.00 H HETATM 70 H6 UNL 1 6.897 -0.953 -1.533 1.00 0.00 H HETATM 71 H7 UNL 1 4.316 0.523 -1.636 1.00 0.00 H HETATM 72 H8 UNL 1 3.525 1.466 -0.520 1.00 0.00 H HETATM 73 H9 UNL 1 5.471 2.594 0.355 1.00 0.00 H HETATM 74 H10 UNL 1 3.839 3.925 -0.023 1.00 0.00 H HETATM 75 H11 UNL 1 5.344 3.131 2.866 1.00 0.00 H HETATM 76 H12 UNL 1 6.752 1.579 2.921 1.00 0.00 H HETATM 77 H13 UNL 1 3.766 0.701 3.504 1.00 0.00 H HETATM 78 H14 UNL 1 1.532 3.217 3.779 1.00 0.00 H HETATM 79 H15 UNL 1 2.879 -0.139 1.928 1.00 0.00 H HETATM 80 H16 UNL 1 1.262 -0.897 1.662 1.00 0.00 H HETATM 81 H17 UNL 1 -1.029 -0.506 2.279 1.00 0.00 H HETATM 82 H18 UNL 1 -0.028 0.929 2.513 1.00 0.00 H HETATM 83 H19 UNL 1 -0.617 1.987 0.517 1.00 0.00 H HETATM 84 H20 UNL 1 -2.063 1.671 1.501 1.00 0.00 H HETATM 85 H21 UNL 1 -2.424 2.007 -1.811 1.00 0.00 H HETATM 86 H22 UNL 1 -0.736 1.901 -1.378 1.00 0.00 H HETATM 87 H23 UNL 1 -1.443 0.686 -2.448 1.00 0.00 H HETATM 88 H24 UNL 1 -1.720 -1.424 0.619 1.00 0.00 H HETATM 89 H25 UNL 1 -1.885 -1.296 -2.440 1.00 0.00 H HETATM 90 H26 UNL 1 -1.422 -2.727 -1.476 1.00 0.00 H HETATM 91 H27 UNL 1 -3.444 -2.718 -0.202 1.00 0.00 H HETATM 92 H28 UNL 1 -3.773 -2.509 -1.993 1.00 0.00 H HETATM 93 H29 UNL 1 -5.514 -0.482 -2.495 1.00 0.00 H HETATM 94 H30 UNL 1 -4.492 0.918 -2.230 1.00 0.00 H HETATM 95 H31 UNL 1 -3.809 -0.642 -2.928 1.00 0.00 H HETATM 96 H32 UNL 1 -3.327 -0.219 1.061 1.00 0.00 H HETATM 97 H33 UNL 1 -4.138 1.854 1.261 1.00 0.00 H HETATM 98 H34 UNL 1 -3.816 2.351 -0.390 1.00 0.00 H HETATM 99 H35 UNL 1 -6.191 2.268 -0.245 1.00 0.00 H HETATM 100 H36 UNL 1 -7.729 0.657 -1.631 1.00 0.00 H HETATM 101 H37 UNL 1 -8.053 2.051 0.551 1.00 0.00 H HETATM 102 H38 UNL 1 -9.400 1.475 -0.415 1.00 0.00 H HETATM 103 H39 UNL 1 -7.430 0.989 2.588 1.00 0.00 H HETATM 104 H40 UNL 1 -8.885 0.653 3.543 1.00 0.00 H HETATM 105 H41 UNL 1 -8.054 -0.722 2.799 1.00 0.00 H HETATM 106 H42 UNL 1 -10.969 1.116 2.616 1.00 0.00 H HETATM 107 H43 UNL 1 -10.917 1.711 0.940 1.00 0.00 H HETATM 108 H44 UNL 1 -9.849 2.487 2.196 1.00 0.00 H HETATM 109 H45 UNL 1 -10.894 -0.591 0.575 1.00 0.00 H HETATM 110 H46 UNL 1 -10.242 -1.179 2.150 1.00 0.00 H HETATM 111 H47 UNL 1 -8.289 -2.018 1.247 1.00 0.00 H HETATM 112 H48 UNL 1 -9.999 -3.301 0.909 1.00 0.00 H HETATM 113 H49 UNL 1 -10.229 -0.377 -1.532 1.00 0.00 H HETATM 114 H50 UNL 1 -9.765 -2.014 -2.099 1.00 0.00 H HETATM 115 H51 UNL 1 -8.852 -0.599 -2.723 1.00 0.00 H HETATM 116 H52 UNL 1 -7.249 -2.106 -2.328 1.00 0.00 H HETATM 117 H53 UNL 1 -7.947 -3.155 -1.108 1.00 0.00 H HETATM 118 H54 UNL 1 -6.371 -2.931 0.468 1.00 0.00 H HETATM 119 H55 UNL 1 -5.459 -3.001 -1.021 1.00 0.00 H HETATM 120 H56 UNL 1 -5.151 -0.167 1.957 1.00 0.00 H HETATM 121 H57 UNL 1 -6.062 -1.659 1.878 1.00 0.00 H HETATM 122 H58 UNL 1 -4.334 -1.822 1.679 1.00 0.00 H HETATM 123 H59 UNL 1 0.553 -3.054 -0.901 1.00 0.00 H HETATM 124 H60 UNL 1 1.392 -2.567 0.598 1.00 0.00 H HETATM 125 H61 UNL 1 -0.353 -2.895 0.709 1.00 0.00 H HETATM 126 H62 UNL 1 1.097 0.398 -1.664 1.00 0.00 H HETATM 127 H63 UNL 1 1.921 -1.126 -1.334 1.00 0.00 H HETATM 128 H64 UNL 1 0.641 -0.793 -3.437 1.00 0.00 H HETATM 129 H65 UNL 1 4.073 -2.415 -2.989 1.00 0.00 H HETATM 130 H66 UNL 1 5.813 -2.505 -2.625 1.00 0.00 H HETATM 131 H67 UNL 1 4.107 -0.143 -3.554 1.00 0.00 H HETATM 132 H68 UNL 1 5.310 -2.127 -4.843 1.00 0.00 H HETATM 133 H69 UNL 1 5.770 1.331 -3.181 1.00 0.00 H HETATM 134 H70 UNL 1 7.496 -0.837 -3.957 1.00 0.00 H HETATM 135 H71 UNL 1 9.208 1.971 -1.661 1.00 0.00 H HETATM 136 H72 UNL 1 10.606 0.679 -2.692 1.00 0.00 H HETATM 137 H73 UNL 1 10.123 2.330 0.568 1.00 0.00 H HETATM 138 H74 UNL 1 11.931 2.898 -0.400 1.00 0.00 H HETATM 139 H75 UNL 1 11.360 -0.402 0.161 1.00 0.00 H HETATM 140 H76 UNL 1 12.596 1.061 1.451 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 63 68 CONECT 3 4 CONECT 4 5 59 69 CONECT 5 6 CONECT 6 7 57 70 CONECT 7 8 53 71 CONECT 8 9 CONECT 9 10 19 72 CONECT 10 11 12 73 CONECT 11 74 CONECT 12 13 14 75 CONECT 13 76 CONECT 14 15 18 77 CONECT 15 16 16 17 CONECT 17 78 CONECT 18 19 CONECT 19 20 79 CONECT 20 21 CONECT 21 22 49 80 CONECT 22 23 81 82 CONECT 23 24 83 84 CONECT 24 25 26 31 CONECT 25 85 86 87 CONECT 26 27 49 88 CONECT 27 28 89 90 CONECT 28 29 91 92 CONECT 29 30 31 47 CONECT 30 93 94 95 CONECT 31 32 96 CONECT 32 33 97 98 CONECT 33 34 34 99 CONECT 34 35 47 CONECT 35 36 43 100 CONECT 36 37 101 102 CONECT 37 38 39 40 CONECT 38 103 104 105 CONECT 39 106 107 108 CONECT 40 41 109 110 CONECT 41 42 43 111 CONECT 42 112 CONECT 43 44 45 CONECT 44 113 114 115 CONECT 45 46 116 117 CONECT 46 47 118 119 CONECT 47 48 CONECT 48 120 121 122 CONECT 49 50 51 CONECT 50 123 124 125 CONECT 51 52 126 127 CONECT 52 128 CONECT 53 54 CONECT 54 55 129 130 CONECT 55 56 57 131 CONECT 56 132 CONECT 57 58 133 CONECT 58 134 CONECT 59 60 61 135 CONECT 60 136 CONECT 61 62 63 137 CONECT 62 138 CONECT 63 64 139 CONECT 64 140 END SMILES for HMDB0034650 (Soyasaponin II)[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0034650 (Soyasaponin II)InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 3D Structure for HMDB0034650 (Soyasaponin II) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H76O17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 913.108 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 912.508250987 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | soyasaponin II | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 55319-36-3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IBZLICPLPYSFNZ-IVWMTKFPSA-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 |
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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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00040337 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 391764 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C12081 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 443614 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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