Showing metabocard for Licoricesaponin D3 (HMDB0038431)
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Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 23:44:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:55:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0038431 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Licoricesaponin D3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Licoricesaponin D3 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 Licoricesaponin D3. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0038431 (Licoricesaponin D3)Mrv0541 05061310272D 71 78 0 0 0 0 999 V2000 -6.5575 -8.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7319 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -9.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -10.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -6.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 17 16 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 10 2 0 0 0 0 23 18 1 0 0 0 0 23 22 1 0 0 0 0 24 12 1 0 0 0 0 25 11 1 0 0 0 0 26 13 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 28 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 30 1 0 0 0 0 37 33 1 0 0 0 0 38 31 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 32 1 0 0 0 0 42 34 1 0 0 0 0 43 38 1 0 0 0 0 45 3 1 0 0 0 0 45 4 1 0 0 0 0 45 24 1 0 0 0 0 45 26 1 0 0 0 0 46 5 1 0 0 0 0 46 18 1 0 0 0 0 46 19 1 0 0 0 0 46 44 1 0 0 0 0 47 6 1 0 0 0 0 47 16 1 0 0 0 0 47 23 1 0 0 0 0 47 27 1 0 0 0 0 48 7 1 0 0 0 0 48 14 1 0 0 0 0 48 24 1 0 0 0 0 48 25 1 0 0 0 0 49 8 1 0 0 0 0 49 17 1 0 0 0 0 49 22 1 0 0 0 0 50 9 1 0 0 0 0 50 15 1 0 0 0 0 50 25 1 0 0 0 0 50 49 1 0 0 0 0 51 21 2 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 34 1 0 0 0 0 59 39 2 0 0 0 0 60 39 1 0 0 0 0 61 40 2 0 0 0 0 62 40 1 0 0 0 0 63 44 2 0 0 0 0 64 44 1 0 0 0 0 65 20 1 0 0 0 0 65 41 1 0 0 0 0 66 21 1 0 0 0 0 66 27 1 0 0 0 0 67 26 1 0 0 0 0 67 43 1 0 0 0 0 68 35 1 0 0 0 0 68 41 1 0 0 0 0 69 37 1 0 0 0 0 69 42 1 0 0 0 0 70 36 1 0 0 0 0 70 43 1 0 0 0 0 71 38 1 0 0 0 0 71 42 1 0 0 0 0 M END 3D MOL for HMDB0038431 (Licoricesaponin D3)HMDB0038431 RDKit 3D Licoricesaponin D3 147154 0 0 0 0 0 0 0 0999 V2000 -11.0026 -1.4583 -3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0711 -0.6238 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6313 0.4663 -3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6892 -1.0972 -1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8043 -0.3243 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5675 0.0959 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7865 1.1951 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1255 1.2256 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 2.4892 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3554 3.2326 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4902 2.8729 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 0.9582 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -0.5312 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -0.8222 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.6763 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.9290 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -1.2363 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0136 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -2.0544 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 0.3895 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 0.5369 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 0.2309 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 1.3181 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 1.9829 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 3.2473 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.7597 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 4.8941 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 5.3030 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 5.5304 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 4.1951 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 5.2961 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.1000 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.3688 -2.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 2.3142 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.2408 -1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 1.3641 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 1.2656 -2.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 1.5363 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 0.5859 -3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0434 -0.3157 -4.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 0.6193 -4.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 1.5107 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7636 2.7556 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 0.3794 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 0.4736 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 -0.5800 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -1.2907 1.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -2.4070 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0536 -3.4157 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -2.0261 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0494 -3.1509 3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0575 -1.2522 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2477 -0.6964 2.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1793 -0.1210 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7199 0.3919 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 0.3178 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.9500 -0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -1.0089 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -2.1577 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.9712 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -1.3026 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -0.5892 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -0.8179 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.6214 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 0.8740 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -1.2849 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -2.7932 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -0.8834 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 -1.2972 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6014 -1.1761 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -2.5297 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0038 -0.9609 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5302 -1.6119 -4.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1626 -2.4337 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4908 0.6189 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7742 -0.7372 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5464 0.5057 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2275 1.1489 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6884 2.1721 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8216 0.4072 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0533 2.7836 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7455 1.4050 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9828 1.4357 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5316 -0.9480 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -0.3346 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.0853 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.7995 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -2.3582 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -2.4937 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -2.9675 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.6696 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.0129 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 0.8138 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.6417 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.0447 3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.1261 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 1.5249 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.9859 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 5.7902 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 4.5333 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 5.4701 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 3.6203 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 1.6175 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.0455 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 2.3434 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 2.5712 -3.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5659 -0.1481 -4.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 1.3687 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6287 3.4257 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 -0.5576 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8139 -1.2646 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -2.9012 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8962 -3.2542 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1761 -4.4296 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 -3.4457 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 -1.2856 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3989 -3.7163 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3632 -1.8669 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -0.8145 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2111 0.6491 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5465 1.3704 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 0.6278 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.3640 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -3.1419 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -2.0981 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -2.0174 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.0427 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -1.0639 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -1.8940 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -2.4008 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -1.0134 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 0.4917 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.7944 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.0422 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 1.1778 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 1.4575 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 1.2046 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 -3.2710 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -3.1857 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 -3.1165 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -1.4222 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 0.1783 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 -2.3733 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0958 -0.7373 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7818 -3.2908 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8217 -2.8066 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 -2.5689 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 26 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 38 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 44 56 1 0 56 57 1 0 22 58 1 0 58 59 1 0 58 60 1 0 58 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 5 1 0 70 13 1 0 66 14 1 0 64 17 1 0 61 18 1 0 34 24 1 0 56 36 1 0 54 46 1 0 1 72 1 0 1 73 1 0 1 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 8 78 1 0 8 79 1 0 8 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 24 97 1 0 26 98 1 0 29 99 1 0 30100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 36105 1 0 38106 1 0 41107 1 0 42108 1 0 43109 1 0 44110 1 0 46111 1 0 48112 1 0 49113 1 0 49114 1 0 49115 1 0 50116 1 0 51117 1 0 52118 1 0 53119 1 0 54120 1 0 55121 1 0 56122 1 0 57123 1 0 59124 1 0 59125 1 0 59126 1 0 60127 1 0 60128 1 0 60129 1 0 61130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 65135 1 0 65136 1 0 65137 1 0 67138 1 0 67139 1 0 67140 1 0 68141 1 0 68142 1 0 69143 1 0 69144 1 0 71145 1 0 71146 1 0 71147 1 0 M END 3D SDF for HMDB0038431 (Licoricesaponin D3)Mrv0541 05061310272D 71 78 0 0 0 0 999 V2000 -6.5575 -8.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7319 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -9.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -10.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -6.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -0.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -4.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 17 16 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 10 2 0 0 0 0 23 18 1 0 0 0 0 23 22 1 0 0 0 0 24 12 1 0 0 0 0 25 11 1 0 0 0 0 26 13 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 28 1 0 0 0 0 31 30 1 0 0 0 0 32 29 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 30 1 0 0 0 0 37 33 1 0 0 0 0 38 31 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 41 32 1 0 0 0 0 42 34 1 0 0 0 0 43 38 1 0 0 0 0 45 3 1 0 0 0 0 45 4 1 0 0 0 0 45 24 1 0 0 0 0 45 26 1 0 0 0 0 46 5 1 0 0 0 0 46 18 1 0 0 0 0 46 19 1 0 0 0 0 46 44 1 0 0 0 0 47 6 1 0 0 0 0 47 16 1 0 0 0 0 47 23 1 0 0 0 0 47 27 1 0 0 0 0 48 7 1 0 0 0 0 48 14 1 0 0 0 0 48 24 1 0 0 0 0 48 25 1 0 0 0 0 49 8 1 0 0 0 0 49 17 1 0 0 0 0 49 22 1 0 0 0 0 50 9 1 0 0 0 0 50 15 1 0 0 0 0 50 25 1 0 0 0 0 50 49 1 0 0 0 0 51 21 2 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 34 1 0 0 0 0 59 39 2 0 0 0 0 60 39 1 0 0 0 0 61 40 2 0 0 0 0 62 40 1 0 0 0 0 63 44 2 0 0 0 0 64 44 1 0 0 0 0 65 20 1 0 0 0 0 65 41 1 0 0 0 0 66 21 1 0 0 0 0 66 27 1 0 0 0 0 67 26 1 0 0 0 0 67 43 1 0 0 0 0 68 35 1 0 0 0 0 68 41 1 0 0 0 0 69 37 1 0 0 0 0 69 42 1 0 0 0 0 70 36 1 0 0 0 0 70 43 1 0 0 0 0 71 38 1 0 0 0 0 71 42 1 0 0 0 0 M END > <DATABASE_ID> HMDB0038431 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64) > <INCHI_KEY> USBWWSIEUOUQTH-UHFFFAOYSA-N > <FORMULA> C50H76O21 > <MOLECULAR_WEIGHT> 1013.1258 > <EXACT_MASS> 1012.487909494 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 106.69723718251795 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,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}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 2.54 > <JCHEM_LOGP> 2.1800998823333306 > <ALOGPS_LOGS> -4.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.5905978590745784 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.99443547008659 > <JCHEM_PKA_STRONGEST_BASIC> -3.738848237532399 > <JCHEM_POLAR_SURFACE_AREA> 335.1900000000001 > <JCHEM_REFRACTIVITY> 239.72250000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.38e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0038431 (Licoricesaponin D3)HMDB0038431 RDKit 3D Licoricesaponin D3 147154 0 0 0 0 0 0 0 0999 V2000 -11.0026 -1.4583 -3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0711 -0.6238 -2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6313 0.4663 -3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6892 -1.0972 -1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8043 -0.3243 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5675 0.0959 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7865 1.1951 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1255 1.2256 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 2.4892 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3554 3.2326 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4902 2.8729 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 0.9582 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -0.5312 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -0.8222 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.6763 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.9290 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -1.2363 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0136 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 -2.0544 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 0.3895 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 0.5369 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 0.2309 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 1.3181 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 1.9829 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 3.2473 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.7597 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 4.8941 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 5.3030 1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 5.5304 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 4.1951 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 5.2961 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.1000 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.3688 -2.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 2.3142 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.2408 -1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 1.3641 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 1.2656 -2.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 1.5363 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 0.5859 -3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0434 -0.3157 -4.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 0.6193 -4.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 1.5107 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7636 2.7556 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 0.3794 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 0.4736 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 -0.5800 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -1.2907 1.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -2.4070 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0536 -3.4157 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -2.0261 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0494 -3.1509 3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0575 -1.2522 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2477 -0.6964 2.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1793 -0.1210 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7199 0.3919 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 0.3178 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.9500 -0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -1.0089 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -2.1577 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.9712 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -1.3026 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -0.5892 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -0.8179 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.6214 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 0.8740 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -1.2849 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -2.7932 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -0.8834 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 -1.2972 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6014 -1.1761 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -2.5297 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0038 -0.9609 -3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5302 -1.6119 -4.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1626 -2.4337 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4908 0.6189 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7742 -0.7372 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5464 0.5057 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2275 1.1489 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6884 2.1721 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8216 0.4072 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0533 2.7836 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7455 1.4050 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9828 1.4357 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5316 -0.9480 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 -0.3346 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.0853 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.7995 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -2.3582 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -2.4937 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -2.9675 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.6696 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.0129 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 0.8138 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.6417 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.0447 3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.1261 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 1.5249 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.9859 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 5.7902 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 4.5333 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 5.4701 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 3.6203 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 1.6175 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.0455 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 2.3434 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 2.5712 -3.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5659 -0.1481 -4.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8696 1.3687 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6287 3.4257 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 -0.5576 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8139 -1.2646 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -2.9012 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8962 -3.2542 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1761 -4.4296 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 -3.4457 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2300 -1.2856 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3989 -3.7163 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3632 -1.8669 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -0.8145 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2111 0.6491 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5465 1.3704 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 0.6278 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -1.3640 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -3.1419 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -2.0981 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -2.0174 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.0427 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -1.0639 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -1.8940 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -2.4008 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -1.0134 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 0.4917 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.7944 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.0422 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 1.1778 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 1.4575 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 1.2046 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 -3.2710 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -3.1857 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 -3.1165 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -1.4222 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 0.1783 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 -2.3733 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0958 -0.7373 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7818 -3.2908 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8217 -2.8066 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 -2.5689 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 26 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 38 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 44 56 1 0 56 57 1 0 22 58 1 0 58 59 1 0 58 60 1 0 58 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 5 1 0 70 13 1 0 66 14 1 0 64 17 1 0 61 18 1 0 34 24 1 0 56 36 1 0 54 46 1 0 1 72 1 0 1 73 1 0 1 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 8 78 1 0 8 79 1 0 8 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 19 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 24 97 1 0 26 98 1 0 29 99 1 0 30100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 36105 1 0 38106 1 0 41107 1 0 42108 1 0 43109 1 0 44110 1 0 46111 1 0 48112 1 0 49113 1 0 49114 1 0 49115 1 0 50116 1 0 51117 1 0 52118 1 0 53119 1 0 54120 1 0 55121 1 0 56122 1 0 57123 1 0 59124 1 0 59125 1 0 59126 1 0 60127 1 0 60128 1 0 60129 1 0 61130 1 0 62131 1 0 62132 1 0 63133 1 0 63134 1 0 65135 1 0 65136 1 0 65137 1 0 67138 1 0 67139 1 0 67140 1 0 68141 1 0 68142 1 0 69143 1 0 69144 1 0 71145 1 0 71146 1 0 71147 1 0 M END PDB for HMDB0038431 (Licoricesaponin D3)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -12.241 -15.423 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.433 -4.643 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.086 -10.443 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.106 -10.443 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.108 -0.384 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.432 -5.413 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.430 -5.413 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.431 -7.723 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.102 -5.501 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.097 -3.873 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.763 -4.643 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.763 -9.263 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.238 -6.953 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.096 -6.183 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.097 -8.493 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.098 -6.183 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.764 -6.953 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.764 -2.333 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.432 -2.333 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.907 -16.193 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.099 -3.873 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.431 -4.643 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.764 -3.873 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.430 -8.493 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.763 -6.183 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.238 -8.493 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.432 -3.873 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.907 -17.733 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -9.573 -18.503 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.572 -6.953 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.572 -8.493 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.240 -17.733 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.240 -13.113 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.572 -13.113 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.906 -13.883 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.239 -6.183 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.240 -11.573 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.239 -9.263 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.239 -4.643 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.573 -10.803 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.240 -16.193 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.572 -11.573 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.905 -8.493 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.088 -0.384 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.096 -9.263 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.098 -1.563 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.098 -4.643 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.430 -6.953 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.431 -6.183 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.097 -6.953 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 13.099 -2.333 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -12.241 -18.503 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -9.573 -20.043 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -6.906 -6.183 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -6.906 -9.263 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -6.906 -18.503 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -9.573 -13.883 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.239 -13.883 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.905 -3.873 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -5.572 -3.873 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -9.573 -9.263 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -10.907 -11.573 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 11.605 -0.651 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.561 1.063 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.573 -15.423 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 11.765 -4.643 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.571 -9.263 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -6.906 -15.423 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -6.906 -10.803 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -2.905 -6.953 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.239 -10.803 0.000 0.00 0.00 O+0 CONECT 1 20 CONECT 2 21 CONECT 3 45 CONECT 4 45 CONECT 5 46 CONECT 6 47 CONECT 7 48 CONECT 8 49 CONECT 9 50 CONECT 10 11 22 CONECT 11 10 25 CONECT 12 15 24 CONECT 13 14 26 CONECT 14 13 48 CONECT 15 12 50 CONECT 16 17 47 CONECT 17 16 49 CONECT 18 23 46 CONECT 19 27 46 CONECT 20 1 28 65 CONECT 21 2 51 66 CONECT 22 10 23 49 CONECT 23 18 22 47 CONECT 24 12 45 48 CONECT 25 11 48 50 CONECT 26 13 45 67 CONECT 27 19 47 66 CONECT 28 20 29 52 CONECT 29 28 32 53 CONECT 30 31 36 54 CONECT 31 30 38 55 CONECT 32 29 41 56 CONECT 33 35 37 57 CONECT 34 35 42 58 CONECT 35 33 34 68 CONECT 36 30 39 70 CONECT 37 33 40 69 CONECT 38 31 43 71 CONECT 39 36 59 60 CONECT 40 37 61 62 CONECT 41 32 65 68 CONECT 42 34 69 71 CONECT 43 38 67 70 CONECT 44 46 63 64 CONECT 45 3 4 24 26 CONECT 46 5 18 19 44 CONECT 47 6 16 23 27 CONECT 48 7 14 24 25 CONECT 49 8 17 22 50 CONECT 50 9 15 25 49 CONECT 51 21 CONECT 52 28 CONECT 53 29 CONECT 54 30 CONECT 55 31 CONECT 56 32 CONECT 57 33 CONECT 58 34 CONECT 59 39 CONECT 60 39 CONECT 61 40 CONECT 62 40 CONECT 63 44 CONECT 64 44 CONECT 65 20 41 CONECT 66 21 27 CONECT 67 26 43 CONECT 68 35 41 CONECT 69 37 42 CONECT 70 36 43 CONECT 71 38 42 MASTER 0 0 0 0 0 0 0 0 71 0 156 0 END 3D PDB for HMDB0038431 (Licoricesaponin D3)COMPND HMDB0038431 HETATM 1 C1 UNL 1 -11.003 -1.458 -3.741 1.00 0.00 C HETATM 2 C2 UNL 1 -10.071 -0.624 -2.940 1.00 0.00 C HETATM 3 O1 UNL 1 -9.631 0.466 -3.354 1.00 0.00 O HETATM 4 O2 UNL 1 -9.689 -1.097 -1.684 1.00 0.00 O HETATM 5 C3 UNL 1 -8.804 -0.324 -0.900 1.00 0.00 C HETATM 6 C4 UNL 1 -9.568 0.096 0.359 1.00 0.00 C HETATM 7 C5 UNL 1 -8.787 1.195 1.019 1.00 0.00 C HETATM 8 C6 UNL 1 -9.126 1.226 2.491 1.00 0.00 C HETATM 9 C7 UNL 1 -9.158 2.489 0.379 1.00 0.00 C HETATM 10 O3 UNL 1 -8.355 3.233 -0.208 1.00 0.00 O HETATM 11 O4 UNL 1 -10.490 2.873 0.452 1.00 0.00 O HETATM 12 C8 UNL 1 -7.336 0.958 0.756 1.00 0.00 C HETATM 13 C9 UNL 1 -6.997 -0.531 0.709 1.00 0.00 C HETATM 14 C10 UNL 1 -5.579 -0.822 0.912 1.00 0.00 C HETATM 15 C11 UNL 1 -5.055 -0.676 2.105 1.00 0.00 C HETATM 16 C12 UNL 1 -3.644 -0.929 2.471 1.00 0.00 C HETATM 17 C13 UNL 1 -2.773 -1.236 1.301 1.00 0.00 C HETATM 18 C14 UNL 1 -1.317 -1.014 1.545 1.00 0.00 C HETATM 19 C15 UNL 1 -0.904 -2.054 2.581 1.00 0.00 C HETATM 20 C16 UNL 1 -0.973 0.390 1.960 1.00 0.00 C HETATM 21 C17 UNL 1 0.462 0.537 2.329 1.00 0.00 C HETATM 22 C18 UNL 1 1.320 0.231 1.110 1.00 0.00 C HETATM 23 O5 UNL 1 1.373 1.318 0.273 1.00 0.00 O HETATM 24 C19 UNL 1 2.564 1.983 0.284 1.00 0.00 C HETATM 25 O6 UNL 1 2.277 3.247 0.888 1.00 0.00 O HETATM 26 C20 UNL 1 1.197 3.760 0.169 1.00 0.00 C HETATM 27 C21 UNL 1 0.560 4.894 0.835 1.00 0.00 C HETATM 28 O7 UNL 1 0.994 5.303 1.934 1.00 0.00 O HETATM 29 O8 UNL 1 -0.525 5.530 0.268 1.00 0.00 O HETATM 30 C22 UNL 1 1.663 4.195 -1.201 1.00 0.00 C HETATM 31 O9 UNL 1 2.520 5.296 -1.059 1.00 0.00 O HETATM 32 C23 UNL 1 2.342 3.100 -1.967 1.00 0.00 C HETATM 33 O10 UNL 1 1.492 2.369 -2.755 1.00 0.00 O HETATM 34 C24 UNL 1 3.199 2.314 -1.025 1.00 0.00 C HETATM 35 O11 UNL 1 3.857 1.241 -1.578 1.00 0.00 O HETATM 36 C25 UNL 1 5.221 1.364 -1.579 1.00 0.00 C HETATM 37 O12 UNL 1 5.697 1.266 -2.872 1.00 0.00 O HETATM 38 C26 UNL 1 7.061 1.536 -2.952 1.00 0.00 C HETATM 39 C27 UNL 1 7.718 0.586 -3.877 1.00 0.00 C HETATM 40 O13 UNL 1 7.043 -0.316 -4.463 1.00 0.00 O HETATM 41 O14 UNL 1 9.069 0.619 -4.153 1.00 0.00 O HETATM 42 C28 UNL 1 7.778 1.511 -1.644 1.00 0.00 C HETATM 43 O15 UNL 1 7.764 2.756 -0.976 1.00 0.00 O HETATM 44 C29 UNL 1 7.363 0.379 -0.762 1.00 0.00 C HETATM 45 O16 UNL 1 7.950 0.474 0.496 1.00 0.00 O HETATM 46 C30 UNL 1 8.794 -0.580 0.803 1.00 0.00 C HETATM 47 O17 UNL 1 8.217 -1.291 1.856 1.00 0.00 O HETATM 48 C31 UNL 1 8.979 -2.407 2.188 1.00 0.00 C HETATM 49 C32 UNL 1 9.054 -3.416 1.066 1.00 0.00 C HETATM 50 C33 UNL 1 10.363 -2.026 2.637 1.00 0.00 C HETATM 51 O18 UNL 1 11.049 -3.151 3.032 1.00 0.00 O HETATM 52 C34 UNL 1 11.057 -1.252 1.537 1.00 0.00 C HETATM 53 O19 UNL 1 12.248 -0.696 2.053 1.00 0.00 O HETATM 54 C35 UNL 1 10.179 -0.121 1.101 1.00 0.00 C HETATM 55 O20 UNL 1 10.720 0.392 -0.102 1.00 0.00 O HETATM 56 C36 UNL 1 5.856 0.318 -0.671 1.00 0.00 C HETATM 57 O21 UNL 1 5.362 -0.950 -0.867 1.00 0.00 O HETATM 58 C37 UNL 1 0.949 -1.009 0.417 1.00 0.00 C HETATM 59 C38 UNL 1 1.706 -2.158 1.080 1.00 0.00 C HETATM 60 C39 UNL 1 1.517 -0.971 -0.989 1.00 0.00 C HETATM 61 C40 UNL 1 -0.523 -1.303 0.306 1.00 0.00 C HETATM 62 C41 UNL 1 -1.040 -0.589 -0.918 1.00 0.00 C HETATM 63 C42 UNL 1 -2.510 -0.818 -1.161 1.00 0.00 C HETATM 64 C43 UNL 1 -3.347 -0.621 0.071 1.00 0.00 C HETATM 65 C44 UNL 1 -3.587 0.874 0.224 1.00 0.00 C HETATM 66 C45 UNL 1 -4.686 -1.285 -0.186 1.00 0.00 C HETATM 67 C46 UNL 1 -4.576 -2.793 -0.163 1.00 0.00 C HETATM 68 C47 UNL 1 -5.284 -0.883 -1.488 1.00 0.00 C HETATM 69 C48 UNL 1 -6.701 -1.297 -1.664 1.00 0.00 C HETATM 70 C49 UNL 1 -7.601 -1.176 -0.497 1.00 0.00 C HETATM 71 C50 UNL 1 -8.187 -2.530 -0.077 1.00 0.00 C HETATM 72 H1 UNL 1 -12.004 -0.961 -3.842 1.00 0.00 H HETATM 73 H2 UNL 1 -10.530 -1.612 -4.748 1.00 0.00 H HETATM 74 H3 UNL 1 -11.163 -2.434 -3.282 1.00 0.00 H HETATM 75 H4 UNL 1 -8.491 0.619 -1.387 1.00 0.00 H HETATM 76 H5 UNL 1 -9.774 -0.737 1.028 1.00 0.00 H HETATM 77 H6 UNL 1 -10.546 0.506 0.037 1.00 0.00 H HETATM 78 H7 UNL 1 -8.228 1.149 3.133 1.00 0.00 H HETATM 79 H8 UNL 1 -9.688 2.172 2.699 1.00 0.00 H HETATM 80 H9 UNL 1 -9.822 0.407 2.775 1.00 0.00 H HETATM 81 H10 UNL 1 -11.053 2.784 -0.384 1.00 0.00 H HETATM 82 H11 UNL 1 -6.746 1.405 1.584 1.00 0.00 H HETATM 83 H12 UNL 1 -6.983 1.436 -0.189 1.00 0.00 H HETATM 84 H13 UNL 1 -7.532 -0.948 1.615 1.00 0.00 H HETATM 85 H14 UNL 1 -5.707 -0.335 2.928 1.00 0.00 H HETATM 86 H15 UNL 1 -3.330 -0.085 3.104 1.00 0.00 H HETATM 87 H16 UNL 1 -3.700 -1.800 3.196 1.00 0.00 H HETATM 88 H17 UNL 1 -2.876 -2.358 1.150 1.00 0.00 H HETATM 89 H18 UNL 1 -1.801 -2.494 3.112 1.00 0.00 H HETATM 90 H19 UNL 1 -0.487 -2.967 2.061 1.00 0.00 H HETATM 91 H20 UNL 1 -0.279 -1.670 3.380 1.00 0.00 H HETATM 92 H21 UNL 1 -1.096 1.013 1.023 1.00 0.00 H HETATM 93 H22 UNL 1 -1.568 0.814 2.763 1.00 0.00 H HETATM 94 H23 UNL 1 0.628 1.642 2.513 1.00 0.00 H HETATM 95 H24 UNL 1 0.796 0.045 3.237 1.00 0.00 H HETATM 96 H25 UNL 1 2.358 0.126 1.552 1.00 0.00 H HETATM 97 H26 UNL 1 3.332 1.525 0.945 1.00 0.00 H HETATM 98 H27 UNL 1 0.413 2.986 -0.004 1.00 0.00 H HETATM 99 H28 UNL 1 -0.559 5.790 -0.727 1.00 0.00 H HETATM 100 H29 UNL 1 0.769 4.533 -1.759 1.00 0.00 H HETATM 101 H30 UNL 1 3.021 5.470 -1.891 1.00 0.00 H HETATM 102 H31 UNL 1 3.051 3.620 -2.676 1.00 0.00 H HETATM 103 H32 UNL 1 1.895 1.617 -3.215 1.00 0.00 H HETATM 104 H33 UNL 1 4.042 3.046 -0.742 1.00 0.00 H HETATM 105 H34 UNL 1 5.480 2.343 -1.110 1.00 0.00 H HETATM 106 H35 UNL 1 7.141 2.571 -3.359 1.00 0.00 H HETATM 107 H36 UNL 1 9.566 -0.148 -4.534 1.00 0.00 H HETATM 108 H37 UNL 1 8.870 1.369 -1.894 1.00 0.00 H HETATM 109 H38 UNL 1 7.629 3.426 -1.701 1.00 0.00 H HETATM 110 H39 UNL 1 7.708 -0.558 -1.257 1.00 0.00 H HETATM 111 H40 UNL 1 8.814 -1.265 -0.064 1.00 0.00 H HETATM 112 H41 UNL 1 8.469 -2.901 3.042 1.00 0.00 H HETATM 113 H42 UNL 1 9.896 -3.254 0.389 1.00 0.00 H HETATM 114 H43 UNL 1 9.176 -4.430 1.499 1.00 0.00 H HETATM 115 H44 UNL 1 8.140 -3.446 0.444 1.00 0.00 H HETATM 116 H45 UNL 1 10.230 -1.286 3.478 1.00 0.00 H HETATM 117 H46 UNL 1 10.399 -3.716 3.545 1.00 0.00 H HETATM 118 H47 UNL 1 11.363 -1.867 0.685 1.00 0.00 H HETATM 119 H48 UNL 1 12.286 -0.815 3.046 1.00 0.00 H HETATM 120 H49 UNL 1 10.211 0.649 1.901 1.00 0.00 H HETATM 121 H50 UNL 1 10.547 1.370 -0.169 1.00 0.00 H HETATM 122 H51 UNL 1 5.586 0.628 0.367 1.00 0.00 H HETATM 123 H52 UNL 1 5.014 -1.364 -0.027 1.00 0.00 H HETATM 124 H53 UNL 1 1.435 -3.142 0.652 1.00 0.00 H HETATM 125 H54 UNL 1 1.736 -2.098 2.166 1.00 0.00 H HETATM 126 H55 UNL 1 2.786 -2.017 0.767 1.00 0.00 H HETATM 127 H56 UNL 1 1.345 -0.043 -1.519 1.00 0.00 H HETATM 128 H57 UNL 1 2.635 -1.064 -0.842 1.00 0.00 H HETATM 129 H58 UNL 1 1.264 -1.894 -1.557 1.00 0.00 H HETATM 130 H59 UNL 1 -0.611 -2.401 0.109 1.00 0.00 H HETATM 131 H60 UNL 1 -0.529 -1.013 -1.811 1.00 0.00 H HETATM 132 H61 UNL 1 -0.797 0.492 -0.922 1.00 0.00 H HETATM 133 H62 UNL 1 -2.655 -1.794 -1.665 1.00 0.00 H HETATM 134 H63 UNL 1 -2.836 -0.042 -1.900 1.00 0.00 H HETATM 135 H64 UNL 1 -4.598 1.178 -0.085 1.00 0.00 H HETATM 136 H65 UNL 1 -2.904 1.458 -0.464 1.00 0.00 H HETATM 137 H66 UNL 1 -3.471 1.205 1.275 1.00 0.00 H HETATM 138 H67 UNL 1 -5.388 -3.271 -0.752 1.00 0.00 H HETATM 139 H68 UNL 1 -3.634 -3.186 -0.542 1.00 0.00 H HETATM 140 H69 UNL 1 -4.765 -3.117 0.900 1.00 0.00 H HETATM 141 H70 UNL 1 -4.691 -1.422 -2.288 1.00 0.00 H HETATM 142 H71 UNL 1 -5.194 0.178 -1.751 1.00 0.00 H HETATM 143 H72 UNL 1 -6.724 -2.373 -2.001 1.00 0.00 H HETATM 144 H73 UNL 1 -7.096 -0.737 -2.564 1.00 0.00 H HETATM 145 H74 UNL 1 -7.782 -3.291 -0.774 1.00 0.00 H HETATM 146 H75 UNL 1 -7.822 -2.807 0.934 1.00 0.00 H HETATM 147 H76 UNL 1 -9.279 -2.569 -0.163 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 70 75 CONECT 6 7 76 77 CONECT 7 8 9 12 CONECT 8 78 79 80 CONECT 9 10 10 11 CONECT 11 81 CONECT 12 13 82 83 CONECT 13 14 70 84 CONECT 14 15 15 66 CONECT 15 16 85 CONECT 16 17 86 87 CONECT 17 18 64 88 CONECT 18 19 20 61 CONECT 19 89 90 91 CONECT 20 21 92 93 CONECT 21 22 94 95 CONECT 22 23 58 96 CONECT 23 24 CONECT 24 25 34 97 CONECT 25 26 CONECT 26 27 30 98 CONECT 27 28 28 29 CONECT 29 99 CONECT 30 31 32 100 CONECT 31 101 CONECT 32 33 34 102 CONECT 33 103 CONECT 34 35 104 CONECT 35 36 CONECT 36 37 56 105 CONECT 37 38 CONECT 38 39 42 106 CONECT 39 40 40 41 CONECT 41 107 CONECT 42 43 44 108 CONECT 43 109 CONECT 44 45 56 110 CONECT 45 46 CONECT 46 47 54 111 CONECT 47 48 CONECT 48 49 50 112 CONECT 49 113 114 115 CONECT 50 51 52 116 CONECT 51 117 CONECT 52 53 54 118 CONECT 53 119 CONECT 54 55 120 CONECT 55 121 CONECT 56 57 122 CONECT 57 123 CONECT 58 59 60 61 CONECT 59 124 125 126 CONECT 60 127 128 129 CONECT 61 62 130 CONECT 62 63 131 132 CONECT 63 64 133 134 CONECT 64 65 66 CONECT 65 135 136 137 CONECT 66 67 68 CONECT 67 138 139 140 CONECT 68 69 141 142 CONECT 69 70 143 144 CONECT 70 71 CONECT 71 145 146 147 END SMILES for HMDB0038431 (Licoricesaponin D3)CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0038431 (Licoricesaponin D3)InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64) 3D Structure for HMDB0038431 (Licoricesaponin D3) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C50H76O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1013.1258 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1012.487909494 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,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}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 118536-87-1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | USBWWSIEUOUQTH-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 | 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 | FDB017789 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00051264 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131752373 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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