Showing metabocard for Lablabsaponin I (HMDB0041042)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:40:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0041042 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lablabsaponin I | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lablabsaponin I 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 Lablabsaponin I. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0041042 (Lablabsaponin I)Mrv0541 02241208352D 76 84 0 0 0 0 999 V2000 -2.4884 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 0.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 2.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 4.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 4.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 2.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -0.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -2.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -4.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -4.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -1.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -4.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 4.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 54 56 1 0 0 0 0 54 60 1 0 0 0 0 55 61 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 64 68 1 0 0 0 0 65 67 1 0 0 0 0 65 70 1 0 0 0 0 67 69 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 73 1 0 0 0 0 72 76 2 0 0 0 0 73 75 1 0 0 0 0 M END 3D MOL for HMDB0041042 (Lablabsaponin I)HMDB0041042 RDKit 3D Lablabsaponin I 158166 0 0 0 0 0 0 0 0999 V2000 -13.7266 1.8897 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6751 0.8921 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8094 -0.3265 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8880 -0.7009 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7705 -1.3107 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5943 -2.3227 1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9247 -1.0607 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4756 0.3691 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 0.5841 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3489 1.1672 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3151 2.6191 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8310 2.7066 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7728 4.1760 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6991 1.9900 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 2.2218 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 0.8063 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.5808 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 0.9347 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.7176 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.7305 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -1.0588 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.3613 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.0866 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2336 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.6340 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -1.7859 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -2.0647 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -3.1049 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -3.0587 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -4.0473 -2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 -4.2143 -4.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -4.8241 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.7380 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -1.7213 -4.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -0.5455 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.5989 -2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.8098 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -1.1159 -0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -0.3260 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -1.2471 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0918 -2.2496 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -3.4195 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 -3.9598 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 -1.6960 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2555 -1.3421 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -0.5035 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 0.1780 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 0.4601 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 1.2473 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 2.5941 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0509 3.0177 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0193 4.3306 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3273 5.0365 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 5.1333 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 5.2177 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 4.7438 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 5.2384 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4268 3.2740 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 2.8930 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -2.7028 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -3.7461 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -3.4808 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -4.5080 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 -2.2202 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.8077 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -1.5610 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -1.0942 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -2.2473 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -0.0002 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 1.1162 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 -0.6238 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.3283 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1027 0.4064 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5356 -1.0234 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8230 -1.3310 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5990 1.2378 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4734 2.4466 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8320 2.6219 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7181 1.4344 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-1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -4.7323 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -3.0493 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -2.5029 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.8366 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -0.8603 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -2.5097 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -1.8572 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.8158 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.9719 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.3041 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 1.0345 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 2.1108 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 -1.5713 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 -0.7578 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 -0.1596 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 1.3011 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 -1.7730 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 29 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 25 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 60 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 8 76 1 0 76 2 1 0 73 10 1 0 73 16 1 0 69 17 1 0 67 20 1 0 64 21 1 0 37 27 1 0 48 39 1 0 58 50 1 0 1 77 1 0 1 78 1 0 1 79 1 0 4 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 13 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 22100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 24105 1 0 24106 1 0 25107 1 0 27108 1 0 29109 1 0 32110 1 0 33111 1 0 34112 1 0 35113 1 0 36114 1 0 37115 1 0 39116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 44121 1 0 45122 1 0 46123 1 0 47124 1 0 48125 1 0 50126 1 0 52127 1 0 53128 1 0 53129 1 0 53130 1 0 54131 1 0 55132 1 0 56133 1 0 57134 1 0 58135 1 0 59136 1 0 61137 1 0 61138 1 0 61139 1 0 62140 1 0 62141 1 0 63142 1 0 64143 1 0 65144 1 0 65145 1 0 66146 1 0 66147 1 0 68148 1 0 68149 1 0 68150 1 0 70151 1 0 70152 1 0 70153 1 0 71154 1 0 71155 1 0 72156 1 0 72157 1 0 74158 1 0 M END 3D SDF for HMDB0041042 (Lablabsaponin I)Mrv0541 02241208352D 76 84 0 0 0 0 999 V2000 -2.4884 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 0.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 2.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 1.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 4.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 4.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 2.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -0.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -2.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -4.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -4.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -1.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 -4.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 4.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 54 56 1 0 0 0 0 54 60 1 0 0 0 0 55 61 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 64 68 1 0 0 0 0 65 67 1 0 0 0 0 65 70 1 0 0 0 0 67 69 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 73 1 0 0 0 0 72 76 2 0 0 0 0 73 75 1 0 0 0 0 M END > <DATABASE_ID> HMDB0041042 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68) > <INCHI_KEY> HTYROAGMQCIQGD-UHFFFAOYSA-N > <FORMULA> C54H82O22 > <MOLECULAR_WEIGHT> 1083.2157 > <EXACT_MASS> 1082.529774308 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 114.96213777806807 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> 1.79 > <JCHEM_LOGP> 0.6538033436666675 > <ALOGPS_LOGS> -3.67 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.982199841525428 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.317886365569707 > <JCHEM_PKA_STRONGEST_BASIC> -3.676506702989604 > <JCHEM_POLAR_SURFACE_AREA> 347.58 > <JCHEM_REFRACTIVITY> 262.5709000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.30e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0041042 (Lablabsaponin I)HMDB0041042 RDKit 3D Lablabsaponin I 158166 0 0 0 0 0 0 0 0999 V2000 -13.7266 1.8897 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6751 0.8921 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8094 -0.3265 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8880 -0.7009 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7705 -1.3107 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5943 -2.3227 1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9247 -1.0607 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4756 0.3691 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 0.5841 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3489 1.1672 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3151 2.6191 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8310 2.7066 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7728 4.1760 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6991 1.9900 2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 2.2218 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 0.8063 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.5808 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 0.9347 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.7176 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.7305 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -1.0588 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.3613 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.0866 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2336 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.6340 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -1.7859 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -2.0647 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -3.1049 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -3.0587 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -4.0473 -2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 -4.2143 -4.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -4.8241 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.7380 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -1.7213 -4.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -0.5455 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.5989 -2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.8098 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -1.1159 -0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -0.3260 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -1.2471 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0918 -2.2496 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -3.4195 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 -3.9598 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 -1.6960 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2555 -1.3421 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -0.5035 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 0.1780 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 0.4601 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 1.2473 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 2.5941 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0509 3.0177 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0193 4.3306 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3273 5.0365 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 5.1333 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 5.2177 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 4.7438 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 5.2384 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4268 3.2740 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 2.8930 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -2.7028 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -3.7461 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -3.4808 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -4.5080 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 -2.2202 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.8077 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -1.5610 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -1.0942 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -2.2473 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -0.0002 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 1.1162 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 -0.6238 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.3283 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1027 0.4064 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5356 -1.0234 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8230 -1.3310 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5990 1.2378 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4734 2.4466 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8320 2.6219 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7181 1.4344 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6966 -0.6997 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0476 -1.7161 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5702 -1.2633 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0827 0.6892 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.2390 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3475 3.0019 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6723 3.2186 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2475 4.7792 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7769 4.6077 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 4.2711 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7264 1.9015 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 0.9775 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8223 2.5675 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 2.9557 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.2620 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 0.1610 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 1.3692 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 1.4641 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 0.8148 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.2806 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -0.7151 3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -2.3876 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -1.1066 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 0.7318 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 0.7844 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 0.3793 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 0.1326 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.8025 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.1558 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -3.3675 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -4.9086 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -1.6587 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -2.6049 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -0.5121 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.4333 -3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6277 0.0105 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 0.3194 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 -2.6634 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -3.0498 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 -4.1842 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 -4.0667 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6998 -2.4437 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1667 -1.5014 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 -0.8355 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 -0.1417 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 1.0879 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 2.9302 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8103 4.2608 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1878 4.4289 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3573 5.9770 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5239 5.3148 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2807 6.2045 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0007 5.5067 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6105 5.2694 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9286 4.4924 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1259 2.9307 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5185 2.7282 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -3.3113 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -4.5684 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -4.2497 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -2.8182 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -3.9792 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -4.7323 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -3.0493 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -2.5029 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.8366 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -0.8603 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -2.5097 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -1.8572 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.8158 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.9719 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 1.3041 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 1.0345 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 2.1108 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 -1.5713 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 -0.7578 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 -0.1596 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 1.3011 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 -1.7730 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 29 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 25 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 60 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 8 76 1 0 76 2 1 0 73 10 1 0 73 16 1 0 69 17 1 0 67 20 1 0 64 21 1 0 37 27 1 0 48 39 1 0 58 50 1 0 1 77 1 0 1 78 1 0 1 79 1 0 4 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 13 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 22100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 24105 1 0 24106 1 0 25107 1 0 27108 1 0 29109 1 0 32110 1 0 33111 1 0 34112 1 0 35113 1 0 36114 1 0 37115 1 0 39116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 44121 1 0 45122 1 0 46123 1 0 47124 1 0 48125 1 0 50126 1 0 52127 1 0 53128 1 0 53129 1 0 53130 1 0 54131 1 0 55132 1 0 56133 1 0 57134 1 0 58135 1 0 59136 1 0 61137 1 0 61138 1 0 61139 1 0 62140 1 0 62141 1 0 63142 1 0 64143 1 0 65144 1 0 65145 1 0 66146 1 0 66147 1 0 68148 1 0 68149 1 0 68150 1 0 70151 1 0 70152 1 0 70153 1 0 71154 1 0 71155 1 0 72156 1 0 72157 1 0 74158 1 0 M END PDB for HMDB0041042 (Lablabsaponin I)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 -4.645 2.323 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.645 0.783 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.314 3.105 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.314 0.012 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.969 0.012 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.984 2.323 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.984 0.783 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.091 -1.324 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.544 -1.324 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.318 -0.758 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.647 3.105 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.984 3.875 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.647 0.012 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.004 -1.324 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -8.649 0.000 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.318 -2.304 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.678 2.323 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.647 4.633 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.678 0.783 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.008 3.105 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.678 3.875 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.678 5.397 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.008 4.633 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.339 2.329 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.008 1.553 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.339 5.397 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.657 3.105 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.657 4.633 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.339 6.918 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.988 5.397 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.994 3.856 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.657 7.676 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.988 6.918 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 7.318 4.620 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 5.994 2.316 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 5.427 9.013 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.887 9.013 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.649 5.390 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.961 4.590 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 8.649 6.918 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.974 -0.758 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.649 -3.074 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.988 -3.074 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.974 -2.304 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.305 0.018 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.311 -3.074 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -12.641 -0.745 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -11.298 1.559 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -8.649 -4.614 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.988 -4.614 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.318 -5.378 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.651 -5.378 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.318 -6.918 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.651 -6.918 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.321 -4.608 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.988 -7.700 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.655 -7.694 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.988 -9.235 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -9.986 -6.918 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -3.314 -7.676 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.984 -5.378 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.934 -6.918 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.579 -4.651 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.579 -7.651 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.733 -5.378 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.554 -3.111 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.733 -6.918 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.567 -9.179 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 2.064 -7.700 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 2.058 -4.596 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 11.305 5.390 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.961 7.701 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.305 6.918 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 12.641 4.633 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 12.641 7.676 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 9.955 9.235 0.000 0.00 0.00 O+0 CONECT 1 2 3 CONECT 2 1 4 5 CONECT 3 1 6 CONECT 4 2 7 8 9 CONECT 5 2 10 CONECT 6 3 7 11 12 CONECT 7 4 6 13 CONECT 8 4 CONECT 9 4 14 CONECT 10 5 15 16 CONECT 11 6 17 18 CONECT 12 6 CONECT 13 7 19 CONECT 14 9 CONECT 15 10 41 CONECT 16 10 42 43 CONECT 17 11 19 20 21 CONECT 18 11 22 CONECT 19 13 17 CONECT 20 17 23 24 25 CONECT 21 17 CONECT 22 18 23 CONECT 23 20 22 26 CONECT 24 20 27 CONECT 25 20 CONECT 26 23 28 29 CONECT 27 24 28 CONECT 28 26 27 30 31 CONECT 29 26 32 CONECT 30 28 33 34 CONECT 31 28 35 CONECT 32 29 33 36 37 CONECT 33 30 32 CONECT 34 30 38 CONECT 35 31 CONECT 36 32 CONECT 37 32 CONECT 38 34 39 40 CONECT 39 38 71 CONECT 40 38 72 CONECT 41 15 44 45 CONECT 42 16 44 49 CONECT 43 16 50 CONECT 44 41 42 46 CONECT 45 41 47 48 CONECT 46 44 CONECT 47 45 CONECT 48 45 CONECT 49 42 CONECT 50 43 51 52 CONECT 51 50 53 CONECT 52 50 54 55 CONECT 53 51 56 57 CONECT 54 52 56 60 CONECT 55 52 61 CONECT 56 53 54 58 CONECT 57 53 59 CONECT 58 56 CONECT 59 57 CONECT 60 54 CONECT 61 55 62 63 CONECT 62 61 64 CONECT 63 61 65 66 CONECT 64 62 67 68 CONECT 65 63 67 70 CONECT 66 63 CONECT 67 64 65 69 CONECT 68 64 CONECT 69 67 CONECT 70 65 CONECT 71 39 73 74 CONECT 72 40 73 76 CONECT 73 71 72 75 CONECT 74 71 CONECT 75 73 CONECT 76 72 MASTER 0 0 0 0 0 0 0 0 76 0 168 0 END 3D PDB for HMDB0041042 (Lablabsaponin I)COMPND HMDB0041042 HETATM 1 C1 UNL 1 -13.727 1.890 0.573 1.00 0.00 C HETATM 2 C2 UNL 1 -12.675 0.892 0.235 1.00 0.00 C HETATM 3 C3 UNL 1 -12.809 -0.327 0.728 1.00 0.00 C HETATM 4 O1 UNL 1 -13.888 -0.701 1.541 1.00 0.00 O HETATM 5 C4 UNL 1 -11.770 -1.311 0.393 1.00 0.00 C HETATM 6 O2 UNL 1 -11.594 -2.323 1.095 1.00 0.00 O HETATM 7 C5 UNL 1 -10.925 -1.061 -0.824 1.00 0.00 C HETATM 8 C6 UNL 1 -10.476 0.369 -0.775 1.00 0.00 C HETATM 9 O3 UNL 1 -9.516 0.584 0.208 1.00 0.00 O HETATM 10 C7 UNL 1 -8.349 1.167 -0.292 1.00 0.00 C HETATM 11 C8 UNL 1 -8.315 2.619 0.147 1.00 0.00 C HETATM 12 C9 UNL 1 -7.831 2.707 1.552 1.00 0.00 C HETATM 13 C10 UNL 1 -7.773 4.176 1.956 1.00 0.00 C HETATM 14 C11 UNL 1 -8.699 1.990 2.530 1.00 0.00 C HETATM 15 C12 UNL 1 -6.390 2.222 1.547 1.00 0.00 C HETATM 16 C13 UNL 1 -6.237 0.806 1.065 1.00 0.00 C HETATM 17 C14 UNL 1 -4.786 0.581 0.855 1.00 0.00 C HETATM 18 C15 UNL 1 -3.960 0.935 1.840 1.00 0.00 C HETATM 19 C16 UNL 1 -2.495 0.718 1.645 1.00 0.00 C HETATM 20 C17 UNL 1 -2.276 -0.730 1.171 1.00 0.00 C HETATM 21 C18 UNL 1 -0.831 -1.059 1.089 1.00 0.00 C HETATM 22 C19 UNL 1 -0.340 -1.361 2.515 1.00 0.00 C HETATM 23 C20 UNL 1 0.020 0.087 0.613 1.00 0.00 C HETATM 24 C21 UNL 1 1.383 -0.234 0.164 1.00 0.00 C HETATM 25 C22 UNL 1 1.867 -1.634 0.244 1.00 0.00 C HETATM 26 O4 UNL 1 2.832 -1.786 -0.783 1.00 0.00 O HETATM 27 C23 UNL 1 4.091 -2.065 -0.333 1.00 0.00 C HETATM 28 O5 UNL 1 4.723 -3.105 -0.947 1.00 0.00 O HETATM 29 C24 UNL 1 4.785 -3.059 -2.304 1.00 0.00 C HETATM 30 C25 UNL 1 5.785 -4.047 -2.782 1.00 0.00 C HETATM 31 O6 UNL 1 6.045 -4.214 -4.001 1.00 0.00 O HETATM 32 O7 UNL 1 6.466 -4.824 -1.863 1.00 0.00 O HETATM 33 C26 UNL 1 5.154 -1.738 -2.901 1.00 0.00 C HETATM 34 O8 UNL 1 4.759 -1.721 -4.228 1.00 0.00 O HETATM 35 C27 UNL 1 4.599 -0.545 -2.134 1.00 0.00 C HETATM 36 O9 UNL 1 5.181 0.599 -2.624 1.00 0.00 O HETATM 37 C28 UNL 1 4.929 -0.810 -0.679 1.00 0.00 C HETATM 38 O10 UNL 1 6.265 -1.116 -0.617 1.00 0.00 O HETATM 39 C29 UNL 1 6.953 -0.326 0.334 1.00 0.00 C HETATM 40 O11 UNL 1 7.542 -1.247 1.199 1.00 0.00 O HETATM 41 C30 UNL 1 8.092 -2.250 0.417 1.00 0.00 C HETATM 42 C31 UNL 1 8.563 -3.420 1.260 1.00 0.00 C HETATM 43 O12 UNL 1 7.496 -3.960 1.961 1.00 0.00 O HETATM 44 C32 UNL 1 9.255 -1.696 -0.340 1.00 0.00 C HETATM 45 O13 UNL 1 10.256 -1.342 0.570 1.00 0.00 O HETATM 46 C33 UNL 1 8.853 -0.504 -1.184 1.00 0.00 C HETATM 47 O14 UNL 1 10.044 0.178 -1.508 1.00 0.00 O HETATM 48 C34 UNL 1 7.991 0.460 -0.416 1.00 0.00 C HETATM 49 O15 UNL 1 8.792 1.247 0.345 1.00 0.00 O HETATM 50 C35 UNL 1 8.768 2.594 0.108 1.00 0.00 C HETATM 51 O16 UNL 1 10.051 3.018 -0.262 1.00 0.00 O HETATM 52 C36 UNL 1 10.019 4.331 -0.736 1.00 0.00 C HETATM 53 C37 UNL 1 11.327 5.036 -0.551 1.00 0.00 C HETATM 54 C38 UNL 1 8.922 5.133 -0.120 1.00 0.00 C HETATM 55 O17 UNL 1 7.778 5.218 -0.946 1.00 0.00 O HETATM 56 C39 UNL 1 8.575 4.744 1.274 1.00 0.00 C HETATM 57 O18 UNL 1 9.522 5.238 2.199 1.00 0.00 O HETATM 58 C40 UNL 1 8.427 3.274 1.411 1.00 0.00 C HETATM 59 O19 UNL 1 7.163 2.893 1.872 1.00 0.00 O HETATM 60 C41 UNL 1 0.822 -2.703 0.108 1.00 0.00 C HETATM 61 C42 UNL 1 0.973 -3.746 1.231 1.00 0.00 C HETATM 62 C43 UNL 1 1.114 -3.481 -1.170 1.00 0.00 C HETATM 63 O20 UNL 1 0.190 -4.508 -1.377 1.00 0.00 O HETATM 64 C44 UNL 1 -0.584 -2.220 0.172 1.00 0.00 C HETATM 65 C45 UNL 1 -1.081 -1.808 -1.179 1.00 0.00 C HETATM 66 C46 UNL 1 -2.557 -1.561 -1.222 1.00 0.00 C HETATM 67 C47 UNL 1 -3.176 -1.094 0.054 1.00 0.00 C HETATM 68 C48 UNL 1 -4.098 -2.247 0.526 1.00 0.00 C HETATM 69 C49 UNL 1 -4.153 -0.000 -0.344 1.00 0.00 C HETATM 70 C50 UNL 1 -3.552 1.116 -1.140 1.00 0.00 C HETATM 71 C51 UNL 1 -5.212 -0.624 -1.252 1.00 0.00 C HETATM 72 C52 UNL 1 -6.379 0.328 -1.407 1.00 0.00 C HETATM 73 C53 UNL 1 -7.103 0.406 -0.068 1.00 0.00 C HETATM 74 C54 UNL 1 -7.536 -1.023 0.216 1.00 0.00 C HETATM 75 O21 UNL 1 -7.823 -1.331 1.364 1.00 0.00 O HETATM 76 O22 UNL 1 -11.599 1.238 -0.567 1.00 0.00 O HETATM 77 H1 UNL 1 -13.473 2.447 1.480 1.00 0.00 H HETATM 78 H2 UNL 1 -13.832 2.622 -0.267 1.00 0.00 H HETATM 79 H3 UNL 1 -14.718 1.434 0.706 1.00 0.00 H HETATM 80 H4 UNL 1 -13.697 -0.700 2.548 1.00 0.00 H HETATM 81 H5 UNL 1 -10.048 -1.716 -0.878 1.00 0.00 H HETATM 82 H6 UNL 1 -11.570 -1.263 -1.710 1.00 0.00 H HETATM 83 H7 UNL 1 -10.083 0.689 -1.779 1.00 0.00 H HETATM 84 H8 UNL 1 -8.538 1.239 -1.409 1.00 0.00 H HETATM 85 H9 UNL 1 -9.348 3.002 0.110 1.00 0.00 H HETATM 86 H10 UNL 1 -7.672 3.219 -0.520 1.00 0.00 H HETATM 87 H11 UNL 1 -7.247 4.779 1.193 1.00 0.00 H HETATM 88 H12 UNL 1 -8.777 4.608 2.119 1.00 0.00 H HETATM 89 H13 UNL 1 -7.216 4.271 2.910 1.00 0.00 H HETATM 90 H14 UNL 1 -9.726 1.902 2.119 1.00 0.00 H HETATM 91 H15 UNL 1 -8.366 0.978 2.781 1.00 0.00 H HETATM 92 H16 UNL 1 -8.822 2.568 3.484 1.00 0.00 H HETATM 93 H17 UNL 1 -5.799 2.956 0.985 1.00 0.00 H HETATM 94 H18 UNL 1 -6.085 2.262 2.626 1.00 0.00 H HETATM 95 H19 UNL 1 -6.502 0.161 1.959 1.00 0.00 H HETATM 96 H20 UNL 1 -4.329 1.369 2.770 1.00 0.00 H HETATM 97 H21 UNL 1 -2.036 1.464 1.010 1.00 0.00 H HETATM 98 H22 UNL 1 -2.022 0.815 2.645 1.00 0.00 H HETATM 99 H23 UNL 1 -2.656 -1.281 2.094 1.00 0.00 H HETATM 100 H24 UNL 1 -0.862 -0.715 3.262 1.00 0.00 H HETATM 101 H25 UNL 1 -0.607 -2.388 2.811 1.00 0.00 H HETATM 102 H26 UNL 1 0.731 -1.107 2.641 1.00 0.00 H HETATM 103 H27 UNL 1 -0.545 0.732 -0.130 1.00 0.00 H HETATM 104 H28 UNL 1 0.103 0.784 1.503 1.00 0.00 H HETATM 105 H29 UNL 1 2.161 0.379 0.724 1.00 0.00 H HETATM 106 H30 UNL 1 1.552 0.133 -0.898 1.00 0.00 H HETATM 107 H31 UNL 1 2.492 -1.802 1.182 1.00 0.00 H HETATM 108 H32 UNL 1 4.191 -2.156 0.758 1.00 0.00 H HETATM 109 H33 UNL 1 3.819 -3.368 -2.803 1.00 0.00 H HETATM 110 H34 UNL 1 6.205 -4.909 -0.887 1.00 0.00 H HETATM 111 H35 UNL 1 6.277 -1.659 -2.844 1.00 0.00 H HETATM 112 H36 UNL 1 4.412 -2.605 -4.505 1.00 0.00 H HETATM 113 H37 UNL 1 3.496 -0.512 -2.248 1.00 0.00 H HETATM 114 H38 UNL 1 5.392 0.433 -3.593 1.00 0.00 H HETATM 115 H39 UNL 1 4.628 0.011 0.003 1.00 0.00 H HETATM 116 H40 UNL 1 6.198 0.319 0.788 1.00 0.00 H HETATM 117 H41 UNL 1 7.371 -2.663 -0.321 1.00 0.00 H HETATM 118 H42 UNL 1 9.359 -3.050 1.925 1.00 0.00 H HETATM 119 H43 UNL 1 8.990 -4.184 0.581 1.00 0.00 H HETATM 120 H44 UNL 1 7.759 -4.067 2.920 1.00 0.00 H HETATM 121 H45 UNL 1 9.700 -2.444 -1.030 1.00 0.00 H HETATM 122 H46 UNL 1 11.167 -1.501 0.221 1.00 0.00 H HETATM 123 H47 UNL 1 8.408 -0.835 -2.120 1.00 0.00 H HETATM 124 H48 UNL 1 10.372 -0.142 -2.383 1.00 0.00 H HETATM 125 H49 UNL 1 7.442 1.088 -1.144 1.00 0.00 H HETATM 126 H50 UNL 1 8.097 2.930 -0.670 1.00 0.00 H HETATM 127 H51 UNL 1 9.810 4.261 -1.830 1.00 0.00 H HETATM 128 H52 UNL 1 12.188 4.429 -0.922 1.00 0.00 H HETATM 129 H53 UNL 1 11.357 5.977 -1.135 1.00 0.00 H HETATM 130 H54 UNL 1 11.524 5.315 0.501 1.00 0.00 H HETATM 131 H55 UNL 1 9.281 6.204 -0.069 1.00 0.00 H HETATM 132 H56 UNL 1 7.001 5.507 -0.425 1.00 0.00 H HETATM 133 H57 UNL 1 7.611 5.269 1.557 1.00 0.00 H HETATM 134 H58 UNL 1 9.929 4.492 2.712 1.00 0.00 H HETATM 135 H59 UNL 1 9.126 2.931 2.234 1.00 0.00 H HETATM 136 H60 UNL 1 6.518 2.728 1.164 1.00 0.00 H HETATM 137 H61 UNL 1 1.487 -3.311 2.113 1.00 0.00 H HETATM 138 H62 UNL 1 1.677 -4.568 0.904 1.00 0.00 H HETATM 139 H63 UNL 1 0.026 -4.250 1.450 1.00 0.00 H HETATM 140 H64 UNL 1 1.230 -2.818 -2.039 1.00 0.00 H HETATM 141 H65 UNL 1 2.092 -3.979 -1.007 1.00 0.00 H HETATM 142 H66 UNL 1 0.069 -4.732 -2.313 1.00 0.00 H HETATM 143 H67 UNL 1 -1.272 -3.049 0.514 1.00 0.00 H HETATM 144 H68 UNL 1 -0.783 -2.503 -1.986 1.00 0.00 H HETATM 145 H69 UNL 1 -0.568 -0.837 -1.435 1.00 0.00 H HETATM 146 H70 UNL 1 -2.729 -0.860 -2.080 1.00 0.00 H HETATM 147 H71 UNL 1 -3.021 -2.510 -1.574 1.00 0.00 H HETATM 148 H72 UNL 1 -4.949 -1.857 1.081 1.00 0.00 H HETATM 149 H73 UNL 1 -3.498 -2.816 1.302 1.00 0.00 H HETATM 150 H74 UNL 1 -4.294 -2.972 -0.261 1.00 0.00 H HETATM 151 H75 UNL 1 -4.091 1.304 -2.117 1.00 0.00 H HETATM 152 H76 UNL 1 -2.508 1.034 -1.408 1.00 0.00 H HETATM 153 H77 UNL 1 -3.670 2.111 -0.615 1.00 0.00 H HETATM 154 H78 UNL 1 -5.602 -1.571 -0.906 1.00 0.00 H HETATM 155 H79 UNL 1 -4.750 -0.758 -2.247 1.00 0.00 H HETATM 156 H80 UNL 1 -7.086 -0.160 -2.113 1.00 0.00 H HETATM 157 H81 UNL 1 -6.103 1.301 -1.809 1.00 0.00 H HETATM 158 H82 UNL 1 -7.601 -1.773 -0.538 1.00 0.00 H CONECT 1 2 77 78 79 CONECT 2 3 3 76 CONECT 3 4 5 CONECT 4 80 CONECT 5 6 6 7 CONECT 7 8 81 82 CONECT 8 9 76 83 CONECT 9 10 CONECT 10 11 73 84 CONECT 11 12 85 86 CONECT 12 13 14 15 CONECT 13 87 88 89 CONECT 14 90 91 92 CONECT 15 16 93 94 CONECT 16 17 73 95 CONECT 17 18 18 69 CONECT 18 19 96 CONECT 19 20 97 98 CONECT 20 21 67 99 CONECT 21 22 23 64 CONECT 22 100 101 102 CONECT 23 24 103 104 CONECT 24 25 105 106 CONECT 25 26 60 107 CONECT 26 27 CONECT 27 28 37 108 CONECT 28 29 CONECT 29 30 33 109 CONECT 30 31 31 32 CONECT 32 110 CONECT 33 34 35 111 CONECT 34 112 CONECT 35 36 37 113 CONECT 36 114 CONECT 37 38 115 CONECT 38 39 CONECT 39 40 48 116 CONECT 40 41 CONECT 41 42 44 117 CONECT 42 43 118 119 CONECT 43 120 CONECT 44 45 46 121 CONECT 45 122 CONECT 46 47 48 123 CONECT 47 124 CONECT 48 49 125 CONECT 49 50 CONECT 50 51 58 126 CONECT 51 52 CONECT 52 53 54 127 CONECT 53 128 129 130 CONECT 54 55 56 131 CONECT 55 132 CONECT 56 57 58 133 CONECT 57 134 CONECT 58 59 135 CONECT 59 136 CONECT 60 61 62 64 CONECT 61 137 138 139 CONECT 62 63 140 141 CONECT 63 142 CONECT 64 65 143 CONECT 65 66 144 145 CONECT 66 67 146 147 CONECT 67 68 69 CONECT 68 148 149 150 CONECT 69 70 71 CONECT 70 151 152 153 CONECT 71 72 154 155 CONECT 72 73 156 157 CONECT 73 74 CONECT 74 75 75 158 END SMILES for HMDB0041042 (Lablabsaponin I)CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O INCHI for HMDB0041042 (Lablabsaponin I)InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68) 3D Structure for HMDB0041042 (Lablabsaponin I) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H82O22 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1083.2157 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1082.529774308 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 161842-85-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HTYROAGMQCIQGD-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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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 | FDB020914 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131753016 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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