Showing metabocard for Soyasaponin aa (HMDB0040505)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:03:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0040505 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Soyasaponin aa | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Soyasaponin aa belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Soyasaponin aa has been detected, but not quantified in, pulses. This could make soyasaponin aa a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Soyasaponin aa. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0040505 (Soyasaponin aa)Mrv0541 05061311542D 74 82 0 0 0 0 999 V2000 8.9645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -6.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -8.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -6.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 23 1 1 0 0 0 0 24 9 2 0 0 0 0 25 18 1 0 0 0 0 25 24 1 0 0 0 0 26 17 1 0 0 0 0 27 21 1 0 0 0 0 28 20 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 12 1 0 0 0 0 32 19 1 0 0 0 0 33 17 1 0 0 0 0 34 23 2 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 36 28 1 0 0 0 0 37 36 1 0 0 0 0 39 38 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 35 1 0 0 0 0 43 39 1 0 0 0 0 44 41 1 0 0 0 0 45 40 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 2 1 0 0 0 0 48 3 1 0 0 0 0 48 18 1 0 0 0 0 48 19 1 0 0 0 0 49 4 1 0 0 0 0 49 15 1 0 0 0 0 49 25 1 0 0 0 0 49 32 1 0 0 0 0 50 5 1 0 0 0 0 50 13 1 0 0 0 0 50 29 1 0 0 0 0 50 30 1 0 0 0 0 51 6 1 0 0 0 0 51 22 1 0 0 0 0 51 29 1 0 0 0 0 51 31 1 0 0 0 0 52 7 1 0 0 0 0 52 16 1 0 0 0 0 52 24 1 0 0 0 0 53 8 1 0 0 0 0 53 14 1 0 0 0 0 53 30 1 0 0 0 0 53 52 1 0 0 0 0 54 20 1 0 0 0 0 55 22 1 0 0 0 0 56 26 2 0 0 0 0 57 27 1 0 0 0 0 58 34 1 0 0 0 0 59 35 1 0 0 0 0 60 36 1 0 0 0 0 61 37 1 0 0 0 0 62 38 1 0 0 0 0 63 39 1 0 0 0 0 64 40 1 0 0 0 0 65 44 2 0 0 0 0 66 44 1 0 0 0 0 67 21 1 0 0 0 0 67 46 1 0 0 0 0 68 23 1 0 0 0 0 68 33 1 0 0 0 0 69 28 1 0 0 0 0 69 45 1 0 0 0 0 70 32 1 0 0 0 0 70 33 1 0 0 0 0 71 31 1 0 0 0 0 71 47 1 0 0 0 0 72 41 1 0 0 0 0 72 47 1 0 0 0 0 73 42 1 0 0 0 0 73 45 1 0 0 0 0 74 43 1 0 0 0 0 74 46 1 0 0 0 0 M END 3D MOL for HMDB0040505 (Soyasaponin aa)HMDB0040505 RDKit 3D Soyasaponin aa 156164 0 0 0 0 0 0 0 0999 V2000 -13.4804 -0.0362 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6991 -0.2463 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3260 -0.0952 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6756 0.2493 -0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5369 -0.3060 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1071 -0.5761 -2.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0549 -0.2082 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 -0.1461 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2860 -0.8728 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1746 -0.1782 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 -0.8187 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4973 -2.2522 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 -2.8255 2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 -2.9971 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 -2.5054 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 -1.3860 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -0.7165 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -0.7350 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.0931 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 0.8627 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 1.0599 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 1.3602 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 2.2468 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.9028 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 1.0707 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 0.8777 -0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 1.5742 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 2.5680 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 1.9884 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 2.8249 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 3.9222 -3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 2.3759 -4.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.5753 -2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 0.3732 -3.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 0.2108 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 0.5413 -2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 0.8422 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 1.8110 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 1.5520 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 2.6781 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 3.7933 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 3.8159 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 5.0328 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 2.7097 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 2.8813 2.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 1.3949 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0421 0.4066 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 -0.6074 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 -1.7918 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 -2.9317 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7659 -4.0492 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4205 -5.2462 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6996 -2.6442 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -3.8708 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7658 -1.7129 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7348 -2.4111 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -0.7240 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 0.5132 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.1402 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.2399 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -1.3916 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.4376 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -0.2443 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.1275 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.6430 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 0.4624 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 1.6949 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 0.0154 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -0.7549 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1524 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3294 1.0804 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 -0.2490 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 -0.3048 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3763 -0.5851 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1060 -0.9279 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8148 0.1038 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1626 0.8002 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2642 -0.3543 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7922 0.6482 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7081 -1.1297 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2238 0.9030 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 0.9024 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7542 -0.7022 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 -0.2893 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9316 -3.1640 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 -3.6993 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 -2.0322 3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6702 -2.5547 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6559 -4.0626 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9503 -3.1353 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 -2.9561 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 -3.3405 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -1.7820 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 -1.2870 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.9369 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 0.4158 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 1.8530 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 0.4639 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 1.9624 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.0022 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.0264 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 2.8188 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 2.8673 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.4483 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.7613 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 2.1745 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 1.9969 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 2.2263 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -0.1766 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -0.5895 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -0.8894 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 1.4623 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 0.1360 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 0.6430 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 4.7210 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 3.7015 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 3.7036 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0077 5.5920 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 2.7475 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 3.8562 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8074 1.1064 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6143 -0.4054 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2179 -3.1532 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -4.1444 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 -3.7738 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5116 -5.4680 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1750 -2.1993 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1883 -3.9322 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 -1.1448 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3774 -1.7794 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1082 -1.0601 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7257 1.0308 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -0.9199 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 0.7632 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.6797 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -2.3296 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -1.3537 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -2.3778 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -0.7947 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.5105 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -2.1159 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -0.2923 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.5709 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 1.6636 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 1.7413 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 2.6191 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -1.8272 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -0.4271 -3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -0.5453 -3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 2.1526 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.1560 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 1.8446 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 1.3743 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4163 0.5618 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 -0.2341 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3548 -1.2214 -2.2343 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 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 25 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 59 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 8 74 1 0 74 2 1 0 72 10 1 0 72 16 1 0 68 17 1 0 66 20 1 0 63 21 1 0 37 27 1 0 46 39 1 0 57 48 1 0 1 75 1 0 1 76 1 0 1 77 1 0 4 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 13 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 22 98 1 0 22 99 1 0 22100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 25105 1 0 27106 1 0 29107 1 0 32108 1 0 33109 1 0 34110 1 0 35111 1 0 36112 1 0 37113 1 0 39114 1 0 41115 1 0 41116 1 0 42117 1 0 43118 1 0 44119 1 0 45120 1 0 46121 1 0 48122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 53127 1 0 54128 1 0 55129 1 0 56130 1 0 57131 1 0 58132 1 0 60133 1 0 60134 1 0 60135 1 0 61136 1 0 61137 1 0 62138 1 0 63139 1 0 64140 1 0 64141 1 0 65142 1 0 65143 1 0 67144 1 0 67145 1 0 67146 1 0 69147 1 0 69148 1 0 69149 1 0 70150 1 0 70151 1 0 71152 1 0 71153 1 0 73154 1 0 73155 1 0 73156 1 0 M END 3D SDF for HMDB0040505 (Soyasaponin aa)Mrv0541 05061311542D 74 82 0 0 0 0 999 V2000 8.9645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -6.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -8.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -6.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 23 1 1 0 0 0 0 24 9 2 0 0 0 0 25 18 1 0 0 0 0 25 24 1 0 0 0 0 26 17 1 0 0 0 0 27 21 1 0 0 0 0 28 20 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 12 1 0 0 0 0 32 19 1 0 0 0 0 33 17 1 0 0 0 0 34 23 2 0 0 0 0 34 26 1 0 0 0 0 35 27 1 0 0 0 0 36 28 1 0 0 0 0 37 36 1 0 0 0 0 39 38 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 35 1 0 0 0 0 43 39 1 0 0 0 0 44 41 1 0 0 0 0 45 40 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 2 1 0 0 0 0 48 3 1 0 0 0 0 48 18 1 0 0 0 0 48 19 1 0 0 0 0 49 4 1 0 0 0 0 49 15 1 0 0 0 0 49 25 1 0 0 0 0 49 32 1 0 0 0 0 50 5 1 0 0 0 0 50 13 1 0 0 0 0 50 29 1 0 0 0 0 50 30 1 0 0 0 0 51 6 1 0 0 0 0 51 22 1 0 0 0 0 51 29 1 0 0 0 0 51 31 1 0 0 0 0 52 7 1 0 0 0 0 52 16 1 0 0 0 0 52 24 1 0 0 0 0 53 8 1 0 0 0 0 53 14 1 0 0 0 0 53 30 1 0 0 0 0 53 52 1 0 0 0 0 54 20 1 0 0 0 0 55 22 1 0 0 0 0 56 26 2 0 0 0 0 57 27 1 0 0 0 0 58 34 1 0 0 0 0 59 35 1 0 0 0 0 60 36 1 0 0 0 0 61 37 1 0 0 0 0 62 38 1 0 0 0 0 63 39 1 0 0 0 0 64 40 1 0 0 0 0 65 44 2 0 0 0 0 66 44 1 0 0 0 0 67 21 1 0 0 0 0 67 46 1 0 0 0 0 68 23 1 0 0 0 0 68 33 1 0 0 0 0 69 28 1 0 0 0 0 69 45 1 0 0 0 0 70 32 1 0 0 0 0 70 33 1 0 0 0 0 71 31 1 0 0 0 0 71 47 1 0 0 0 0 72 41 1 0 0 0 0 72 47 1 0 0 0 0 73 42 1 0 0 0 0 73 45 1 0 0 0 0 74 43 1 0 0 0 0 74 46 1 0 0 0 0 M END > <DATABASE_ID> HMDB0040505 > <DATABASE_NAME> hmdb > <SMILES> CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 > <INCHI_IDENTIFIER> InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66) > <INCHI_KEY> AKVKZWDTBCHBPM-UHFFFAOYSA-N > <FORMULA> C53H82O21 > <MOLECULAR_WEIGHT> 1055.2056 > <EXACT_MASS> 1054.534859686 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 113.43846743271679 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid > <ALOGPS_LOGP> 2.23 > <JCHEM_LOGP> 1.2041519723333325 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.131851589625718 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.363933620021664 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786228428835246 > <JCHEM_POLAR_SURFACE_AREA> 330.5100000000001 > <JCHEM_REFRACTIVITY> 257.36030000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.42e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0040505 (Soyasaponin aa)HMDB0040505 RDKit 3D Soyasaponin aa 156164 0 0 0 0 0 0 0 0999 V2000 -13.4804 -0.0362 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6991 -0.2463 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3260 -0.0952 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6756 0.2493 -0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5369 -0.3060 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1071 -0.5761 -2.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0549 -0.2082 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4538 -0.1461 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2860 -0.8728 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1746 -0.1782 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 -0.8187 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4973 -2.2522 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 -2.8255 2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 -2.9971 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 -2.5054 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 -1.3860 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -0.7165 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 -0.7350 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.0931 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 0.8627 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 1.0599 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 1.3602 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 2.2468 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.9028 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 1.0707 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 0.8777 -0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 1.5742 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 2.5680 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 1.9884 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 2.8249 -3.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 3.9222 -3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 2.3759 -4.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.5753 -2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 0.3732 -3.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 0.2108 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 0.5413 -2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 0.8422 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 1.8110 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 1.5520 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 2.6781 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 3.7933 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 3.8159 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 5.0328 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 2.7097 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 2.8813 2.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 1.3949 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0421 0.4066 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 -0.6074 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 -1.7918 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 -2.9317 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7659 -4.0492 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4205 -5.2462 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6996 -2.6442 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -3.8708 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7658 -1.7129 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7348 -2.4111 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 -0.7240 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6831 0.5132 1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.1402 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.2399 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -1.3916 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.4376 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -0.2443 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.1275 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.6430 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 0.4624 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 1.6949 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 0.0154 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -0.7549 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 1.1524 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3294 1.0804 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 -0.2490 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 -0.3048 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3763 -0.5851 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1060 -0.9279 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8148 0.1038 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1626 0.8002 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2642 -0.3543 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7922 0.6482 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7081 -1.1297 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2238 0.9030 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 0.9024 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7542 -0.7022 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 -0.2893 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9316 -3.1640 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 -3.6993 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 -2.0322 3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6702 -2.5547 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6559 -4.0626 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9503 -3.1353 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 -2.9561 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 -3.3405 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -1.7820 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 -1.2870 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.9369 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 0.4158 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 1.8530 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 0.4639 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 1.9624 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.0022 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.0264 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 2.8188 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 2.8673 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 1.4483 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.7613 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 2.1745 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 1.9969 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 2.2263 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -0.1766 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -0.5895 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -0.8894 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 1.4623 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 0.1360 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 0.6430 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 4.7210 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 3.7015 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 3.7036 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0077 5.5920 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 2.7475 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 3.8562 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8074 1.1064 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6143 -0.4054 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2179 -3.1532 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -4.1444 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 -3.7738 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5116 -5.4680 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1750 -2.1993 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1883 -3.9322 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 -1.1448 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3774 -1.7794 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1082 -1.0601 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7257 1.0308 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -0.9199 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 0.7632 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.6797 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -2.3296 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -1.3537 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -2.3778 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -0.7947 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.5105 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -2.1159 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -0.2923 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.5709 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 1.6636 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 1.7413 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 2.6191 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 -1.8272 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -0.4271 -3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -0.5453 -3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 2.1526 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.1560 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 1.8446 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 1.3743 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4163 0.5618 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 -0.2341 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3548 -1.2214 -2.2343 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 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 25 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 59 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 8 74 1 0 74 2 1 0 72 10 1 0 72 16 1 0 68 17 1 0 66 20 1 0 63 21 1 0 37 27 1 0 46 39 1 0 57 48 1 0 1 75 1 0 1 76 1 0 1 77 1 0 4 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 13 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 22 98 1 0 22 99 1 0 22100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 25105 1 0 27106 1 0 29107 1 0 32108 1 0 33109 1 0 34110 1 0 35111 1 0 36112 1 0 37113 1 0 39114 1 0 41115 1 0 41116 1 0 42117 1 0 43118 1 0 44119 1 0 45120 1 0 46121 1 0 48122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 53127 1 0 54128 1 0 55129 1 0 56130 1 0 57131 1 0 58132 1 0 60133 1 0 60134 1 0 60135 1 0 61136 1 0 61137 1 0 62138 1 0 63139 1 0 64140 1 0 64141 1 0 65142 1 0 65143 1 0 67144 1 0 67145 1 0 67146 1 0 69147 1 0 69148 1 0 69149 1 0 70150 1 0 70151 1 0 71152 1 0 71153 1 0 73154 1 0 73155 1 0 73156 1 0 M END PDB for HMDB0040505 (Soyasaponin aa)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 16.734 -8.470 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.791 -6.610 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.076 -5.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.574 -11.137 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.644 -7.136 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.831 -11.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.626 -11.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.090 -11.335 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.724 -7.136 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.184 -7.136 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.874 -11.137 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.564 -7.136 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.104 -7.136 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.414 -11.137 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.034 -11.137 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.494 -11.137 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.424 -12.471 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.804 -7.136 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.114 -8.470 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.986 -13.805 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.676 -7.136 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.883 -10.330 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.964 -9.804 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.494 -8.470 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.034 -8.470 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.964 -12.471 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.446 -8.470 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.446 -13.805 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.104 -9.804 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.414 -8.470 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.206 -8.470 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.344 -9.804 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.654 -11.137 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.734 -11.137 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.676 -9.804 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.676 -15.138 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.136 -15.138 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.056 -4.469 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.826 -5.803 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.366 -13.805 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.516 -4.469 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.136 -9.804 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.056 -7.136 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.746 -3.135 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.136 -12.471 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.366 -8.470 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.516 -7.136 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.344 -7.136 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.804 -9.804 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.874 -8.470 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.564 -9.804 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 6.724 -9.804 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.184 -9.804 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -11.756 -15.138 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -1.151 -11.847 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 16.734 -13.805 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -10.986 -8.470 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 18.274 -11.137 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -9.446 -11.137 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -9.446 -16.472 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -6.366 -16.472 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.826 -3.135 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.366 -5.803 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.826 -13.805 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.206 -3.135 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.516 -1.802 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.136 -7.136 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 14.424 -9.804 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -8.676 -12.471 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 12.114 -11.137 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -1.746 -8.470 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.746 -5.803 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -6.366 -11.137 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -4.826 -8.470 0.000 0.00 0.00 O+0 CONECT 1 23 CONECT 2 48 CONECT 3 48 CONECT 4 49 CONECT 5 50 CONECT 6 51 CONECT 7 52 CONECT 8 53 CONECT 9 10 24 CONECT 10 9 30 CONECT 11 14 29 CONECT 12 13 31 CONECT 13 12 50 CONECT 14 11 53 CONECT 15 16 49 CONECT 16 15 52 CONECT 17 26 33 CONECT 18 25 48 CONECT 19 32 48 CONECT 20 28 54 CONECT 21 27 67 CONECT 22 51 55 CONECT 23 1 34 68 CONECT 24 9 25 52 CONECT 25 18 24 49 CONECT 26 17 34 56 CONECT 27 21 35 57 CONECT 28 20 36 69 CONECT 29 11 50 51 CONECT 30 10 50 53 CONECT 31 12 51 71 CONECT 32 19 49 70 CONECT 33 17 68 70 CONECT 34 23 26 58 CONECT 35 27 42 59 CONECT 36 28 37 60 CONECT 37 36 40 61 CONECT 38 39 41 62 CONECT 39 38 43 63 CONECT 40 37 45 64 CONECT 41 38 44 72 CONECT 42 35 46 73 CONECT 43 39 47 74 CONECT 44 41 65 66 CONECT 45 40 69 73 CONECT 46 42 67 74 CONECT 47 43 71 72 CONECT 48 2 3 18 19 CONECT 49 4 15 25 32 CONECT 50 5 13 29 30 CONECT 51 6 22 29 31 CONECT 52 7 16 24 53 CONECT 53 8 14 30 52 CONECT 54 20 CONECT 55 22 CONECT 56 26 CONECT 57 27 CONECT 58 34 CONECT 59 35 CONECT 60 36 CONECT 61 37 CONECT 62 38 CONECT 63 39 CONECT 64 40 CONECT 65 44 CONECT 66 44 CONECT 67 21 46 CONECT 68 23 33 CONECT 69 28 45 CONECT 70 32 33 CONECT 71 31 47 CONECT 72 41 47 CONECT 73 42 45 CONECT 74 43 46 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END 3D PDB for HMDB0040505 (Soyasaponin aa)COMPND HMDB0040505 HETATM 1 C1 UNL 1 -13.480 -0.036 1.924 1.00 0.00 C HETATM 2 C2 UNL 1 -12.699 -0.246 0.655 1.00 0.00 C HETATM 3 C3 UNL 1 -13.326 -0.095 -0.509 1.00 0.00 C HETATM 4 O1 UNL 1 -14.676 0.249 -0.543 1.00 0.00 O HETATM 5 C4 UNL 1 -12.537 -0.306 -1.706 1.00 0.00 C HETATM 6 O2 UNL 1 -13.107 -0.576 -2.774 1.00 0.00 O HETATM 7 C5 UNL 1 -11.055 -0.208 -1.699 1.00 0.00 C HETATM 8 C6 UNL 1 -10.454 -0.146 -0.347 1.00 0.00 C HETATM 9 O3 UNL 1 -9.286 -0.873 -0.290 1.00 0.00 O HETATM 10 C7 UNL 1 -8.175 -0.178 0.161 1.00 0.00 C HETATM 11 C8 UNL 1 -7.817 -0.819 1.491 1.00 0.00 C HETATM 12 C9 UNL 1 -7.497 -2.252 1.283 1.00 0.00 C HETATM 13 C10 UNL 1 -7.075 -2.825 2.647 1.00 0.00 C HETATM 14 C11 UNL 1 -8.784 -2.997 0.981 1.00 0.00 C HETATM 15 C12 UNL 1 -6.493 -2.505 0.205 1.00 0.00 C HETATM 16 C13 UNL 1 -6.082 -1.386 -0.624 1.00 0.00 C HETATM 17 C14 UNL 1 -4.792 -0.717 -0.285 1.00 0.00 C HETATM 18 C15 UNL 1 -4.305 -0.735 0.918 1.00 0.00 C HETATM 19 C16 UNL 1 -3.025 -0.093 1.366 1.00 0.00 C HETATM 20 C17 UNL 1 -2.458 0.863 0.343 1.00 0.00 C HETATM 21 C18 UNL 1 -1.007 1.060 0.739 1.00 0.00 C HETATM 22 C19 UNL 1 -1.139 1.360 2.255 1.00 0.00 C HETATM 23 C20 UNL 1 -0.322 2.247 0.174 1.00 0.00 C HETATM 24 C21 UNL 1 0.875 1.903 -0.711 1.00 0.00 C HETATM 25 C22 UNL 1 1.858 1.071 0.113 1.00 0.00 C HETATM 26 O4 UNL 1 2.972 0.878 -0.645 1.00 0.00 O HETATM 27 C23 UNL 1 4.086 1.574 -0.245 1.00 0.00 C HETATM 28 O5 UNL 1 4.265 2.568 -1.257 1.00 0.00 O HETATM 29 C24 UNL 1 4.157 1.988 -2.515 1.00 0.00 C HETATM 30 C25 UNL 1 4.804 2.825 -3.557 1.00 0.00 C HETATM 31 O6 UNL 1 5.370 3.922 -3.321 1.00 0.00 O HETATM 32 O7 UNL 1 4.789 2.376 -4.867 1.00 0.00 O HETATM 33 C26 UNL 1 4.609 0.575 -2.577 1.00 0.00 C HETATM 34 O8 UNL 1 5.239 0.373 -3.826 1.00 0.00 O HETATM 35 C27 UNL 1 5.630 0.211 -1.523 1.00 0.00 C HETATM 36 O9 UNL 1 6.910 0.541 -2.001 1.00 0.00 O HETATM 37 C28 UNL 1 5.374 0.842 -0.192 1.00 0.00 C HETATM 38 O10 UNL 1 6.382 1.811 0.014 1.00 0.00 O HETATM 39 C29 UNL 1 7.091 1.552 1.172 1.00 0.00 C HETATM 40 O11 UNL 1 6.904 2.678 2.008 1.00 0.00 O HETATM 41 C30 UNL 1 6.989 3.793 1.147 1.00 0.00 C HETATM 42 C31 UNL 1 8.394 3.816 0.594 1.00 0.00 C HETATM 43 O12 UNL 1 8.971 5.033 0.971 1.00 0.00 O HETATM 44 C32 UNL 1 9.255 2.710 1.180 1.00 0.00 C HETATM 45 O13 UNL 1 9.374 2.881 2.554 1.00 0.00 O HETATM 46 C33 UNL 1 8.578 1.395 0.900 1.00 0.00 C HETATM 47 O14 UNL 1 9.042 0.407 1.787 1.00 0.00 O HETATM 48 C34 UNL 1 9.634 -0.607 1.065 1.00 0.00 C HETATM 49 O15 UNL 1 8.932 -1.792 1.312 1.00 0.00 O HETATM 50 C35 UNL 1 9.717 -2.932 1.122 1.00 0.00 C HETATM 51 C36 UNL 1 8.766 -4.049 0.731 1.00 0.00 C HETATM 52 O16 UNL 1 9.421 -5.246 0.511 1.00 0.00 O HETATM 53 C37 UNL 1 10.700 -2.644 0.016 1.00 0.00 C HETATM 54 O17 UNL 1 11.271 -3.871 -0.338 1.00 0.00 O HETATM 55 C38 UNL 1 11.766 -1.713 0.566 1.00 0.00 C HETATM 56 O18 UNL 1 12.735 -2.411 1.265 1.00 0.00 O HETATM 57 C39 UNL 1 11.077 -0.724 1.491 1.00 0.00 C HETATM 58 O19 UNL 1 11.683 0.513 1.331 1.00 0.00 O HETATM 59 C40 UNL 1 1.236 -0.140 0.674 1.00 0.00 C HETATM 60 C41 UNL 1 1.652 -0.240 2.182 1.00 0.00 C HETATM 61 C42 UNL 1 1.864 -1.392 0.094 1.00 0.00 C HETATM 62 O20 UNL 1 3.245 -1.438 0.442 1.00 0.00 O HETATM 63 C43 UNL 1 -0.270 -0.244 0.578 1.00 0.00 C HETATM 64 C44 UNL 1 -0.779 -1.127 -0.477 1.00 0.00 C HETATM 65 C45 UNL 1 -1.771 -0.643 -1.468 1.00 0.00 C HETATM 66 C46 UNL 1 -2.711 0.462 -1.052 1.00 0.00 C HETATM 67 C47 UNL 1 -2.520 1.695 -1.954 1.00 0.00 C HETATM 68 C48 UNL 1 -4.107 0.015 -1.372 1.00 0.00 C HETATM 69 C49 UNL 1 -4.024 -0.755 -2.679 1.00 0.00 C HETATM 70 C50 UNL 1 -5.099 1.152 -1.674 1.00 0.00 C HETATM 71 C51 UNL 1 -6.329 1.080 -0.797 1.00 0.00 C HETATM 72 C52 UNL 1 -7.061 -0.249 -0.821 1.00 0.00 C HETATM 73 C53 UNL 1 -7.737 -0.305 -2.201 1.00 0.00 C HETATM 74 O21 UNL 1 -11.376 -0.585 0.666 1.00 0.00 O HETATM 75 H1 UNL 1 -14.106 -0.928 2.099 1.00 0.00 H HETATM 76 H2 UNL 1 -12.815 0.104 2.784 1.00 0.00 H HETATM 77 H3 UNL 1 -14.163 0.800 1.736 1.00 0.00 H HETATM 78 H4 UNL 1 -15.264 -0.354 -1.135 1.00 0.00 H HETATM 79 H5 UNL 1 -10.792 0.648 -2.372 1.00 0.00 H HETATM 80 H6 UNL 1 -10.708 -1.130 -2.245 1.00 0.00 H HETATM 81 H7 UNL 1 -10.224 0.903 -0.071 1.00 0.00 H HETATM 82 H8 UNL 1 -8.422 0.902 0.344 1.00 0.00 H HETATM 83 H9 UNL 1 -8.754 -0.702 2.116 1.00 0.00 H HETATM 84 H10 UNL 1 -7.043 -0.289 2.051 1.00 0.00 H HETATM 85 H11 UNL 1 -7.932 -3.164 3.232 1.00 0.00 H HETATM 86 H12 UNL 1 -6.425 -3.699 2.468 1.00 0.00 H HETATM 87 H13 UNL 1 -6.565 -2.032 3.237 1.00 0.00 H HETATM 88 H14 UNL 1 -9.670 -2.555 1.438 1.00 0.00 H HETATM 89 H15 UNL 1 -8.656 -4.063 1.345 1.00 0.00 H HETATM 90 H16 UNL 1 -8.950 -3.135 -0.121 1.00 0.00 H HETATM 91 H17 UNL 1 -5.600 -2.956 0.715 1.00 0.00 H HETATM 92 H18 UNL 1 -6.879 -3.341 -0.419 1.00 0.00 H HETATM 93 H19 UNL 1 -5.912 -1.782 -1.673 1.00 0.00 H HETATM 94 H20 UNL 1 -4.916 -1.287 1.660 1.00 0.00 H HETATM 95 H21 UNL 1 -2.375 -0.937 1.636 1.00 0.00 H HETATM 96 H22 UNL 1 -3.259 0.416 2.350 1.00 0.00 H HETATM 97 H23 UNL 1 -2.945 1.853 0.526 1.00 0.00 H HETATM 98 H24 UNL 1 -1.213 0.464 2.856 1.00 0.00 H HETATM 99 H25 UNL 1 -0.280 1.962 2.612 1.00 0.00 H HETATM 100 H26 UNL 1 -2.019 2.002 2.444 1.00 0.00 H HETATM 101 H27 UNL 1 -0.918 3.026 -0.280 1.00 0.00 H HETATM 102 H28 UNL 1 0.213 2.819 1.017 1.00 0.00 H HETATM 103 H29 UNL 1 1.382 2.867 -0.909 1.00 0.00 H HETATM 104 H30 UNL 1 0.636 1.448 -1.658 1.00 0.00 H HETATM 105 H31 UNL 1 2.151 1.761 0.960 1.00 0.00 H HETATM 106 H32 UNL 1 3.952 2.174 0.672 1.00 0.00 H HETATM 107 H33 UNL 1 3.060 1.997 -2.762 1.00 0.00 H HETATM 108 H34 UNL 1 3.930 2.226 -5.398 1.00 0.00 H HETATM 109 H35 UNL 1 3.770 -0.177 -2.567 1.00 0.00 H HETATM 110 H36 UNL 1 5.169 -0.590 -4.074 1.00 0.00 H HETATM 111 H37 UNL 1 5.650 -0.889 -1.378 1.00 0.00 H HETATM 112 H38 UNL 1 6.909 1.462 -2.372 1.00 0.00 H HETATM 113 H39 UNL 1 5.459 0.136 0.658 1.00 0.00 H HETATM 114 H40 UNL 1 6.691 0.643 1.657 1.00 0.00 H HETATM 115 H41 UNL 1 6.711 4.721 1.688 1.00 0.00 H HETATM 116 H42 UNL 1 6.222 3.701 0.328 1.00 0.00 H HETATM 117 H43 UNL 1 8.376 3.704 -0.510 1.00 0.00 H HETATM 118 H44 UNL 1 9.008 5.592 0.152 1.00 0.00 H HETATM 119 H45 UNL 1 10.236 2.748 0.659 1.00 0.00 H HETATM 120 H46 UNL 1 9.248 3.856 2.748 1.00 0.00 H HETATM 121 H47 UNL 1 8.807 1.106 -0.122 1.00 0.00 H HETATM 122 H48 UNL 1 9.614 -0.405 -0.027 1.00 0.00 H HETATM 123 H49 UNL 1 10.218 -3.153 2.076 1.00 0.00 H HETATM 124 H50 UNL 1 8.013 -4.144 1.540 1.00 0.00 H HETATM 125 H51 UNL 1 8.213 -3.774 -0.189 1.00 0.00 H HETATM 126 H52 UNL 1 9.512 -5.468 -0.435 1.00 0.00 H HETATM 127 H53 UNL 1 10.175 -2.199 -0.850 1.00 0.00 H HETATM 128 H54 UNL 1 12.188 -3.932 0.056 1.00 0.00 H HETATM 129 H55 UNL 1 12.203 -1.145 -0.283 1.00 0.00 H HETATM 130 H56 UNL 1 13.377 -1.779 1.639 1.00 0.00 H HETATM 131 H57 UNL 1 11.108 -1.060 2.548 1.00 0.00 H HETATM 132 H58 UNL 1 11.726 1.031 2.180 1.00 0.00 H HETATM 133 H59 UNL 1 0.990 -0.920 2.701 1.00 0.00 H HETATM 134 H60 UNL 1 1.771 0.763 2.600 1.00 0.00 H HETATM 135 H61 UNL 1 2.665 -0.680 2.157 1.00 0.00 H HETATM 136 H62 UNL 1 1.433 -2.330 0.476 1.00 0.00 H HETATM 137 H63 UNL 1 1.939 -1.354 -1.031 1.00 0.00 H HETATM 138 H64 UNL 1 3.554 -2.378 0.447 1.00 0.00 H HETATM 139 H65 UNL 1 -0.499 -0.795 1.564 1.00 0.00 H HETATM 140 H66 UNL 1 0.067 -1.511 -1.090 1.00 0.00 H HETATM 141 H67 UNL 1 -1.160 -2.116 -0.036 1.00 0.00 H HETATM 142 H68 UNL 1 -1.266 -0.292 -2.391 1.00 0.00 H HETATM 143 H69 UNL 1 -2.332 -1.571 -1.779 1.00 0.00 H HETATM 144 H70 UNL 1 -3.235 1.664 -2.837 1.00 0.00 H HETATM 145 H71 UNL 1 -1.541 1.741 -2.417 1.00 0.00 H HETATM 146 H72 UNL 1 -2.826 2.619 -1.429 1.00 0.00 H HETATM 147 H73 UNL 1 -4.120 -1.827 -2.601 1.00 0.00 H HETATM 148 H74 UNL 1 -4.789 -0.427 -3.428 1.00 0.00 H HETATM 149 H75 UNL 1 -3.067 -0.545 -3.245 1.00 0.00 H HETATM 150 H76 UNL 1 -4.673 2.153 -1.500 1.00 0.00 H HETATM 151 H77 UNL 1 -5.413 1.156 -2.741 1.00 0.00 H HETATM 152 H78 UNL 1 -7.032 1.845 -1.175 1.00 0.00 H HETATM 153 H79 UNL 1 -6.032 1.374 0.215 1.00 0.00 H HETATM 154 H80 UNL 1 -8.416 0.562 -2.328 1.00 0.00 H HETATM 155 H81 UNL 1 -7.023 -0.234 -3.031 1.00 0.00 H HETATM 156 H82 UNL 1 -8.355 -1.221 -2.234 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 3 74 CONECT 3 4 5 CONECT 4 78 CONECT 5 6 6 7 CONECT 7 8 79 80 CONECT 8 9 74 81 CONECT 9 10 CONECT 10 11 72 82 CONECT 11 12 83 84 CONECT 12 13 14 15 CONECT 13 85 86 87 CONECT 14 88 89 90 CONECT 15 16 91 92 CONECT 16 17 72 93 CONECT 17 18 18 68 CONECT 18 19 94 CONECT 19 20 95 96 CONECT 20 21 66 97 CONECT 21 22 23 63 CONECT 22 98 99 100 CONECT 23 24 101 102 CONECT 24 25 103 104 CONECT 25 26 59 105 CONECT 26 27 CONECT 27 28 37 106 CONECT 28 29 CONECT 29 30 33 107 CONECT 30 31 31 32 CONECT 32 108 CONECT 33 34 35 109 CONECT 34 110 CONECT 35 36 37 111 CONECT 36 112 CONECT 37 38 113 CONECT 38 39 CONECT 39 40 46 114 CONECT 40 41 CONECT 41 42 115 116 CONECT 42 43 44 117 CONECT 43 118 CONECT 44 45 46 119 CONECT 45 120 CONECT 46 47 121 CONECT 47 48 CONECT 48 49 57 122 CONECT 49 50 CONECT 50 51 53 123 CONECT 51 52 124 125 CONECT 52 126 CONECT 53 54 55 127 CONECT 54 128 CONECT 55 56 57 129 CONECT 56 130 CONECT 57 58 131 CONECT 58 132 CONECT 59 60 61 63 CONECT 60 133 134 135 CONECT 61 62 136 137 CONECT 62 138 CONECT 63 64 139 CONECT 64 65 140 141 CONECT 65 66 142 143 CONECT 66 67 68 CONECT 67 144 145 146 CONECT 68 69 70 CONECT 69 147 148 149 CONECT 70 71 150 151 CONECT 71 72 152 153 CONECT 72 73 CONECT 73 154 155 156 END SMILES for HMDB0040505 (Soyasaponin aa)CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 INCHI for HMDB0040505 (Soyasaponin aa)InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66) 3D Structure for HMDB0040505 (Soyasaponin aa) | 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Synonyms |
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Chemical Formula | C53H82O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1055.2056 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1054.534859686 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 157263-01-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AKVKZWDTBCHBPM-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Flavonoid O-glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic 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 | FDB020269 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00057941 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131752839 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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