Showing metabocard for Caraganoside A (HMDB0040849)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:26:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0040849 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Caraganoside A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Caraganoside A 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 Caraganoside A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0040849 (Caraganoside A)Mrv0541 02241217102D 73 81 0 0 0 0 999 V2000 4.3210 2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 3.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 -3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7202 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 -1.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -3.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8852 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 1.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8413 -0.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 61 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 53 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 56 1 0 0 0 0 49 50 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 71 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 1 0 0 0 0 M END 3D MOL for HMDB0040849 (Caraganoside A)HMDB0251737 RDKit 3D Elatoside F 157165 0 0 0 0 0 0 0 0999 V2000 7.2833 3.9649 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 2.7191 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 3.1207 -3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.6563 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 0.2700 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 0.0235 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.2816 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 0.8868 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -0.1797 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 0.0321 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7836 0.9481 1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 0.4754 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3533 -0.2454 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1731 0.5698 -1.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5665 -0.3515 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1046 0.4867 3.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5158 -1.2059 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3432 -0.8633 4.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 -1.2496 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 -1.6981 2.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.4150 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.6606 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -0.7319 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.0641 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 0.7009 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 1.5684 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 1.2408 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -0.1546 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -0.2588 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 0.9806 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -0.0497 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -0.0993 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -1.4644 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -1.2645 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 -1.6791 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 -2.6986 -0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 -3.2080 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0120 -2.1434 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1204 -2.6008 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 -0.9127 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 -1.2099 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0960 -0.4489 2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9200 -1.2173 3.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8287 -0.4960 4.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2096 -0.7252 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2488 -0.3126 2.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5932 0.9864 4.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3103 1.6539 3.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 1.3934 4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0534 2.5506 3.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2258 0.3755 3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 -0.4767 4.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -0.4522 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 0.0091 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 1.2676 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 1.1465 -1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.9217 -3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 1.6490 -3.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 2.0910 -5.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.3327 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 3.6463 -3.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 2.3038 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 3.5871 -1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -2.2944 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -3.1779 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -3.2449 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -1.5077 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -2.4671 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -2.2831 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.8216 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.2371 -2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 1.0137 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 2.3817 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 3.7820 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 4.2666 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 4.8162 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 3.4554 -4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 4.0519 -3.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 2.3464 -4.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 1.7986 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.8084 -3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 -0.4491 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -0.0627 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 0.5732 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7194 1.3952 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8349 -1.2225 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4536 -0.4924 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6687 0.1485 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4325 -0.9822 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9569 0.8755 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 -2.2686 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 -1.0020 4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -2.0782 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 -1.4065 3.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -1.8873 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 -1.9387 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.7756 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -2.6883 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -1.9328 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.1799 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.4222 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 2.6222 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 2.0107 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 1.3784 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.7410 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 1.7689 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 1.3885 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 0.6937 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.9938 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -0.7152 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.6939 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 0.0994 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -2.0015 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -2.0793 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3207 -4.1021 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 -3.5028 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3421 -1.8309 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 -3.5801 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2858 -0.1498 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7391 0.2120 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9040 -0.9262 5.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4084 -1.8189 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9720 -0.1901 4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1868 -0.1312 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0549 1.3562 5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 2.4726 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8316 1.6868 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1259 2.1823 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 0.8387 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5164 -0.7472 5.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 0.2322 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 1.5879 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 1.5451 -3.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.9920 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9127 0.5578 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 1.4900 -5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.8497 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 4.0913 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 2.0699 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 3.6249 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -3.9502 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -2.5336 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -3.6221 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -3.1707 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -4.3044 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -2.9942 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -1.1671 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -3.5206 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -2.6315 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -2.6600 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -2.8857 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.4332 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 0.8257 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.8508 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 0.9738 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 3.1702 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 2.6386 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 40 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 33 64 1 0 64 65 1 0 64 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 25 72 1 0 72 73 1 0 73 2 1 0 72 6 1 0 19 10 1 0 70 23 1 0 70 28 1 0 67 29 1 0 53 35 1 0 62 55 1 0 51 42 1 0 1 74 1 0 1 75 1 0 1 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 10 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 18 92 1 0 19 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 22 97 1 0 22 98 1 0 24 99 1 0 24100 1 0 24101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 30106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 35114 1 0 37115 1 0 37116 1 0 38117 1 0 39118 1 0 40119 1 0 42120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 47125 1 0 48126 1 0 49127 1 0 50128 1 0 51129 1 0 52130 1 0 53131 1 0 55132 1 0 57133 1 0 57134 1 0 58135 1 0 59136 1 0 60137 1 0 61138 1 0 62139 1 0 63140 1 0 65141 1 0 65142 1 0 65143 1 0 66144 1 0 66145 1 0 66146 1 0 67147 1 0 68148 1 0 68149 1 0 69150 1 0 69151 1 0 71152 1 0 71153 1 0 71154 1 0 72155 1 0 73156 1 0 73157 1 0 M END 3D SDF for HMDB0040849 (Caraganoside A)Mrv0541 02241217102D 73 81 0 0 0 0 999 V2000 4.3210 2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 3.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 -3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7202 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 -1.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -3.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8852 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 1.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8413 -0.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 61 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 53 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 56 1 0 0 0 0 49 50 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 71 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 1 0 0 0 0 M END > <DATABASE_ID> HMDB0040849 > <DATABASE_NAME> hmdb > <SMILES> CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 > <INCHI_KEY> MLIQJRVPWRKGIO-UHFFFAOYSA-N > <FORMULA> C52H84O21 > <MOLECULAR_WEIGHT> 1045.2108 > <EXACT_MASS> 1044.55050975 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 110.8945702508121 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > <ALOGPS_LOGP> 1.16 > <JCHEM_LOGP> 0.27492828700000094 > <ALOGPS_LOGS> -3.38 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.197622425087381 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.752246440169015 > <JCHEM_PKA_STRONGEST_BASIC> -3.6483775752731047 > <JCHEM_POLAR_SURFACE_AREA> 333.67 > <JCHEM_REFRACTIVITY> 251.3706000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.37e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0040849 (Caraganoside A)HMDB0251737 RDKit 3D Elatoside F 157165 0 0 0 0 0 0 0 0999 V2000 7.2833 3.9649 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 2.7191 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 3.1207 -3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.6563 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 0.2700 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 0.0235 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.2816 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 0.8868 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -0.1797 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 0.0321 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7836 0.9481 1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 0.4754 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3533 -0.2454 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1731 0.5698 -1.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5665 -0.3515 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1046 0.4867 3.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5158 -1.2059 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3432 -0.8633 4.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 -1.2496 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2505 -1.6981 2.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.4150 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.6606 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -0.7319 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.0641 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 0.7009 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 1.5684 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 1.2408 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -0.1546 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -0.2588 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 0.9806 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -0.0497 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -0.0993 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -1.4644 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -1.2645 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 -1.6791 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 -2.6986 -0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 -3.2080 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0120 -2.1434 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1204 -2.6008 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 -0.9127 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 -1.2099 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0960 -0.4489 2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9200 -1.2173 3.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8287 -0.4960 4.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2096 -0.7252 3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2488 -0.3126 2.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5932 0.9864 4.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3103 1.6539 3.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 1.3934 4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0534 2.5506 3.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2258 0.3755 3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 -0.4767 4.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -0.4522 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 0.0091 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 1.2676 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 1.1465 -1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.9217 -3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 1.6490 -3.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 2.0910 -5.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.3327 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 3.6463 -3.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 2.3038 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 3.5871 -1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -2.2944 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -3.1779 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -3.2449 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -1.5077 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -2.4671 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -2.2831 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.8216 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.2371 -2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 1.0137 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 2.3817 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 3.7820 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 4.2666 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 4.8162 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 3.4554 -4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 4.0519 -3.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 2.3464 -4.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 1.7986 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.8084 -3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 -0.4491 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -0.0627 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 0.5732 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7194 1.3952 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8349 -1.2225 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4536 -0.4924 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6687 0.1485 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4325 -0.9822 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9569 0.8755 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 -2.2686 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2487 -1.0020 4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -2.0782 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 -1.4065 3.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -1.8873 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 -1.9387 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.7756 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -2.6883 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -1.9328 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.1799 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.4222 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 2.6222 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 2.0107 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 1.3784 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.7410 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 1.7689 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 1.3885 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 0.6937 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.9938 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -0.7152 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.6939 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 0.0994 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -2.0015 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -2.0793 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3207 -4.1021 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 -3.5028 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3421 -1.8309 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 -3.5801 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2858 -0.1498 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7391 0.2120 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9040 -0.9262 5.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4084 -1.8189 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9720 -0.1901 4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1868 -0.1312 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0549 1.3562 5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 2.4726 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8316 1.6868 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1259 2.1823 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 0.8387 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5164 -0.7472 5.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 0.2322 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 1.5879 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 1.5451 -3.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.9920 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9127 0.5578 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 1.4900 -5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8023 1.8497 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 4.0913 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 2.0699 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 3.6249 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -3.9502 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -2.5336 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -3.6221 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -3.1707 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -4.3044 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -2.9942 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -1.1671 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -3.5206 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -2.6315 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -2.6600 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -2.8857 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.4332 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 0.8257 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.8508 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 0.9738 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 3.1702 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 2.6386 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 40 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 33 64 1 0 64 65 1 0 64 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 25 72 1 0 72 73 1 0 73 2 1 0 72 6 1 0 19 10 1 0 70 23 1 0 70 28 1 0 67 29 1 0 53 35 1 0 62 55 1 0 51 42 1 0 1 74 1 0 1 75 1 0 1 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 10 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 18 92 1 0 19 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 22 97 1 0 22 98 1 0 24 99 1 0 24100 1 0 24101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 30106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 35114 1 0 37115 1 0 37116 1 0 38117 1 0 39118 1 0 40119 1 0 42120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 47125 1 0 48126 1 0 49127 1 0 50128 1 0 51129 1 0 52130 1 0 53131 1 0 55132 1 0 57133 1 0 57134 1 0 58135 1 0 59136 1 0 60137 1 0 61138 1 0 62139 1 0 63140 1 0 65141 1 0 65142 1 0 65143 1 0 66144 1 0 66145 1 0 66146 1 0 67147 1 0 68148 1 0 68149 1 0 69150 1 0 69151 1 0 71152 1 0 71153 1 0 71154 1 0 72155 1 0 73156 1 0 73157 1 0 M END PDB for HMDB0040849 (Caraganoside A)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 8.066 5.394 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.040 3.858 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.693 3.111 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.665 1.572 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.384 0.943 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.999 1.618 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.769 0.284 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.400 5.443 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.372 3.904 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.922 3.098 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.706 3.950 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.359 3.203 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.333 1.664 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.652 0.871 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.973 0.078 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.626 -0.668 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.279 -1.415 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.040 -0.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.014 0.917 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.014 2.459 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.755 7.350 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.747 6.190 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.777 7.386 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.333 1.713 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.680 0.966 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.706 -0.576 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.053 -1.323 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.372 -0.527 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.343 1.010 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.662 1.805 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.009 1.058 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.037 -0.481 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.719 -1.274 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.747 -2.813 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.091 -3.560 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.413 -2.767 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -10.757 -3.514 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.786 -5.053 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -12.133 -5.800 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -9.382 -1.228 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.703 -0.435 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.678 1.107 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -11.997 1.895 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -11.968 3.437 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -13.290 4.227 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -12.076 -2.721 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -12.048 -1.181 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -13.372 -0.386 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -13.341 1.148 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -14.662 1.944 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -9.333 1.854 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -9.492 -7.386 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.464 -5.846 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.119 -5.100 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.798 -5.893 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -14.719 -1.133 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.395 -2.531 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.387 -1.366 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.417 -2.564 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 7.986 0.779 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 8.012 2.318 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 9.359 3.062 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 10.678 2.272 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 12.025 3.019 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 13.344 2.226 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.691 2.972 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 14.719 4.512 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 9.305 -0.011 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 10.652 0.733 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.971 -0.060 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.318 0.686 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 14.637 -0.109 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 11.946 -1.602 0.000 0.00 0.00 O+0 CONECT 1 2 22 CONECT 2 1 3 CONECT 3 2 4 9 61 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 10 14 CONECT 7 6 CONECT 8 9 22 CONECT 9 3 8 10 CONECT 10 6 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 6 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 19 58 CONECT 19 13 18 20 24 CONECT 20 19 CONECT 21 22 CONECT 22 1 8 21 23 CONECT 23 22 CONECT 24 19 25 CONECT 25 24 26 CONECT 26 25 27 58 CONECT 27 26 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 51 CONECT 32 31 33 40 CONECT 33 28 32 34 CONECT 34 33 35 CONECT 35 34 36 54 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 53 CONECT 39 38 CONECT 40 32 41 CONECT 41 40 42 47 CONECT 42 41 43 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 CONECT 46 47 CONECT 47 41 46 48 CONECT 48 47 49 56 CONECT 49 43 48 50 CONECT 50 49 CONECT 51 31 CONECT 52 53 CONECT 53 38 52 54 CONECT 54 35 53 55 CONECT 55 54 CONECT 56 48 CONECT 57 58 CONECT 58 18 26 57 59 CONECT 59 58 CONECT 60 61 CONECT 61 3 60 62 CONECT 62 61 63 CONECT 63 62 64 69 CONECT 64 63 65 CONECT 65 64 66 71 CONECT 66 65 67 CONECT 67 66 CONECT 68 69 CONECT 69 63 68 70 CONECT 70 69 71 73 CONECT 71 65 70 72 CONECT 72 71 CONECT 73 70 MASTER 0 0 0 0 0 0 0 0 73 0 162 0 END 3D PDB for HMDB0040849 (Caraganoside A)COMPND HMDB0040849 HETATM 1 C1 UNL 1 5.682 4.358 -1.243 1.00 0.00 C HETATM 2 C2 UNL 1 6.310 3.105 -0.609 1.00 0.00 C HETATM 3 C3 UNL 1 7.544 3.652 0.125 1.00 0.00 C HETATM 4 C4 UNL 1 6.799 2.243 -1.706 1.00 0.00 C HETATM 5 C5 UNL 1 6.918 0.799 -1.456 1.00 0.00 C HETATM 6 C6 UNL 1 6.180 0.231 -0.288 1.00 0.00 C HETATM 7 C7 UNL 1 7.251 -0.010 0.746 1.00 0.00 C HETATM 8 O1 UNL 1 7.095 0.537 1.860 1.00 0.00 O HETATM 9 O2 UNL 1 8.363 -0.784 0.529 1.00 0.00 O HETATM 10 C8 UNL 1 9.364 -1.004 1.507 1.00 0.00 C HETATM 11 O3 UNL 1 10.581 -0.477 1.181 1.00 0.00 O HETATM 12 C9 UNL 1 11.401 -1.236 0.396 1.00 0.00 C HETATM 13 C10 UNL 1 12.756 -1.486 1.043 1.00 0.00 C HETATM 14 O4 UNL 1 13.569 -2.262 0.222 1.00 0.00 O HETATM 15 C11 UNL 1 10.797 -2.523 -0.070 1.00 0.00 C HETATM 16 O5 UNL 1 11.849 -3.316 -0.586 1.00 0.00 O HETATM 17 C12 UNL 1 10.186 -3.323 1.053 1.00 0.00 C HETATM 18 O6 UNL 1 11.174 -3.994 1.796 1.00 0.00 O HETATM 19 C13 UNL 1 9.344 -2.438 1.907 1.00 0.00 C HETATM 20 O7 UNL 1 9.614 -2.612 3.278 1.00 0.00 O HETATM 21 C14 UNL 1 5.565 -1.113 -0.500 1.00 0.00 C HETATM 22 C15 UNL 1 4.428 -1.132 -1.499 1.00 0.00 C HETATM 23 C16 UNL 1 3.312 -0.195 -1.247 1.00 0.00 C HETATM 24 C17 UNL 1 3.255 0.720 -2.487 1.00 0.00 C HETATM 25 C18 UNL 1 3.698 0.710 -0.125 1.00 0.00 C HETATM 26 C19 UNL 1 2.789 1.308 0.646 1.00 0.00 C HETATM 27 C20 UNL 1 1.360 1.020 0.322 1.00 0.00 C HETATM 28 C21 UNL 1 1.325 -0.492 0.200 1.00 0.00 C HETATM 29 C22 UNL 1 -0.065 -0.935 0.492 1.00 0.00 C HETATM 30 C23 UNL 1 -0.339 -2.421 0.392 1.00 0.00 C HETATM 31 C24 UNL 1 -0.395 -0.626 1.937 1.00 0.00 C HETATM 32 C25 UNL 1 -1.893 -0.614 2.163 1.00 0.00 C HETATM 33 C26 UNL 1 -2.622 0.235 1.159 1.00 0.00 C HETATM 34 O8 UNL 1 -3.975 0.143 1.456 1.00 0.00 O HETATM 35 C27 UNL 1 -4.492 1.326 1.956 1.00 0.00 C HETATM 36 O9 UNL 1 -4.734 1.024 3.350 1.00 0.00 O HETATM 37 C28 UNL 1 -5.634 1.881 3.916 1.00 0.00 C HETATM 38 C29 UNL 1 -7.051 1.470 3.491 1.00 0.00 C HETATM 39 O10 UNL 1 -7.800 2.621 3.331 1.00 0.00 O HETATM 40 C30 UNL 1 -6.850 0.861 2.083 1.00 0.00 C HETATM 41 O11 UNL 1 -8.035 0.730 1.426 1.00 0.00 O HETATM 42 C31 UNL 1 -8.326 -0.630 1.299 1.00 0.00 C HETATM 43 O12 UNL 1 -8.452 -1.056 -0.010 1.00 0.00 O HETATM 44 C32 UNL 1 -8.386 -2.431 -0.045 1.00 0.00 C HETATM 45 C33 UNL 1 -8.492 -2.837 -1.510 1.00 0.00 C HETATM 46 O13 UNL 1 -8.439 -4.207 -1.686 1.00 0.00 O HETATM 47 C34 UNL 1 -9.510 -3.103 0.707 1.00 0.00 C HETATM 48 O14 UNL 1 -10.699 -3.062 0.013 1.00 0.00 O HETATM 49 C35 UNL 1 -9.724 -2.478 2.070 1.00 0.00 C HETATM 50 O15 UNL 1 -10.987 -2.873 2.509 1.00 0.00 O HETATM 51 C36 UNL 1 -9.645 -0.968 1.981 1.00 0.00 C HETATM 52 O16 UNL 1 -9.779 -0.407 3.229 1.00 0.00 O HETATM 53 C37 UNL 1 -5.812 1.739 1.434 1.00 0.00 C HETATM 54 O17 UNL 1 -6.003 1.720 0.065 1.00 0.00 O HETATM 55 C38 UNL 1 -6.342 2.968 -0.438 1.00 0.00 C HETATM 56 O18 UNL 1 -5.312 3.384 -1.260 1.00 0.00 O HETATM 57 C39 UNL 1 -5.319 2.953 -2.547 1.00 0.00 C HETATM 58 C40 UNL 1 -6.293 1.843 -2.869 1.00 0.00 C HETATM 59 O19 UNL 1 -6.341 1.709 -4.253 1.00 0.00 O HETATM 60 C41 UNL 1 -7.691 2.211 -2.375 1.00 0.00 C HETATM 61 O20 UNL 1 -8.446 1.060 -2.215 1.00 0.00 O HETATM 62 C42 UNL 1 -7.622 3.091 -1.168 1.00 0.00 C HETATM 63 O21 UNL 1 -8.772 3.062 -0.393 1.00 0.00 O HETATM 64 C43 UNL 1 -2.372 -0.137 -0.253 1.00 0.00 C HETATM 65 C44 UNL 1 -3.143 -1.358 -0.639 1.00 0.00 C HETATM 66 C45 UNL 1 -2.916 1.007 -1.099 1.00 0.00 C HETATM 67 C46 UNL 1 -0.906 -0.197 -0.506 1.00 0.00 C HETATM 68 C47 UNL 1 -0.476 -0.586 -1.866 1.00 0.00 C HETATM 69 C48 UNL 1 0.961 -0.277 -2.190 1.00 0.00 C HETATM 70 C49 UNL 1 1.932 -0.793 -1.109 1.00 0.00 C HETATM 71 C50 UNL 1 2.029 -2.253 -1.492 1.00 0.00 C HETATM 72 C51 UNL 1 5.089 1.065 0.284 1.00 0.00 C HETATM 73 C52 UNL 1 5.325 2.535 0.325 1.00 0.00 C HETATM 74 H1 UNL 1 5.126 4.844 -0.389 1.00 0.00 H HETATM 75 H2 UNL 1 4.931 4.095 -1.986 1.00 0.00 H HETATM 76 H3 UNL 1 6.452 5.064 -1.564 1.00 0.00 H HETATM 77 H4 UNL 1 7.778 3.046 1.017 1.00 0.00 H HETATM 78 H5 UNL 1 7.344 4.685 0.488 1.00 0.00 H HETATM 79 H6 UNL 1 8.402 3.681 -0.551 1.00 0.00 H HETATM 80 H7 UNL 1 6.135 2.423 -2.605 1.00 0.00 H HETATM 81 H8 UNL 1 7.788 2.653 -2.051 1.00 0.00 H HETATM 82 H9 UNL 1 6.588 0.238 -2.380 1.00 0.00 H HETATM 83 H10 UNL 1 8.024 0.545 -1.427 1.00 0.00 H HETATM 84 H11 UNL 1 9.015 -0.425 2.418 1.00 0.00 H HETATM 85 H12 UNL 1 11.629 -0.636 -0.528 1.00 0.00 H HETATM 86 H13 UNL 1 12.636 -2.067 1.992 1.00 0.00 H HETATM 87 H14 UNL 1 13.284 -0.530 1.223 1.00 0.00 H HETATM 88 H15 UNL 1 14.488 -1.901 0.149 1.00 0.00 H HETATM 89 H16 UNL 1 10.114 -2.353 -0.901 1.00 0.00 H HETATM 90 H17 UNL 1 12.129 -3.011 -1.472 1.00 0.00 H HETATM 91 H18 UNL 1 9.588 -4.132 0.579 1.00 0.00 H HETATM 92 H19 UNL 1 11.870 -4.277 1.154 1.00 0.00 H HETATM 93 H20 UNL 1 8.273 -2.784 1.803 1.00 0.00 H HETATM 94 H21 UNL 1 10.531 -2.932 3.348 1.00 0.00 H HETATM 95 H22 UNL 1 6.345 -1.790 -0.894 1.00 0.00 H HETATM 96 H23 UNL 1 5.254 -1.498 0.494 1.00 0.00 H HETATM 97 H24 UNL 1 4.203 -2.208 -1.557 1.00 0.00 H HETATM 98 H25 UNL 1 4.954 -0.958 -2.494 1.00 0.00 H HETATM 99 H26 UNL 1 4.336 0.887 -2.788 1.00 0.00 H HETATM 100 H27 UNL 1 2.840 0.207 -3.367 1.00 0.00 H HETATM 101 H28 UNL 1 2.898 1.720 -2.285 1.00 0.00 H HETATM 102 H29 UNL 1 3.016 1.967 1.465 1.00 0.00 H HETATM 103 H30 UNL 1 1.222 1.567 -0.630 1.00 0.00 H HETATM 104 H31 UNL 1 0.711 1.491 1.028 1.00 0.00 H HETATM 105 H32 UNL 1 1.984 -0.926 1.006 1.00 0.00 H HETATM 106 H33 UNL 1 -1.006 -2.795 1.241 1.00 0.00 H HETATM 107 H34 UNL 1 -0.971 -2.710 -0.465 1.00 0.00 H HETATM 108 H35 UNL 1 0.555 -3.049 0.557 1.00 0.00 H HETATM 109 H36 UNL 1 -0.030 -1.495 2.573 1.00 0.00 H HETATM 110 H37 UNL 1 0.040 0.230 2.397 1.00 0.00 H HETATM 111 H38 UNL 1 -2.346 -1.620 2.207 1.00 0.00 H HETATM 112 H39 UNL 1 -2.051 -0.148 3.162 1.00 0.00 H HETATM 113 H40 UNL 1 -2.324 1.302 1.377 1.00 0.00 H HETATM 114 H41 UNL 1 -3.697 2.099 1.922 1.00 0.00 H HETATM 115 H42 UNL 1 -5.420 2.937 3.740 1.00 0.00 H HETATM 116 H43 UNL 1 -5.561 1.709 5.033 1.00 0.00 H HETATM 117 H44 UNL 1 -7.477 0.737 4.172 1.00 0.00 H HETATM 118 H45 UNL 1 -7.690 3.265 4.063 1.00 0.00 H HETATM 119 H46 UNL 1 -6.388 -0.148 2.311 1.00 0.00 H HETATM 120 H47 UNL 1 -7.552 -1.276 1.763 1.00 0.00 H HETATM 121 H48 UNL 1 -7.410 -2.774 0.322 1.00 0.00 H HETATM 122 H49 UNL 1 -7.696 -2.358 -2.116 1.00 0.00 H HETATM 123 H50 UNL 1 -9.463 -2.465 -1.947 1.00 0.00 H HETATM 124 H51 UNL 1 -8.962 -4.507 -2.472 1.00 0.00 H HETATM 125 H52 UNL 1 -9.223 -4.161 0.867 1.00 0.00 H HETATM 126 H53 UNL 1 -11.474 -3.206 0.600 1.00 0.00 H HETATM 127 H54 UNL 1 -8.954 -2.797 2.801 1.00 0.00 H HETATM 128 H55 UNL 1 -11.041 -3.838 2.592 1.00 0.00 H HETATM 129 H56 UNL 1 -10.437 -0.559 1.317 1.00 0.00 H HETATM 130 H57 UNL 1 -9.266 -0.851 3.928 1.00 0.00 H HETATM 131 H58 UNL 1 -5.996 2.781 1.834 1.00 0.00 H HETATM 132 H59 UNL 1 -6.377 3.705 0.417 1.00 0.00 H HETATM 133 H60 UNL 1 -5.648 3.835 -3.177 1.00 0.00 H HETATM 134 H61 UNL 1 -4.335 2.675 -2.975 1.00 0.00 H HETATM 135 H62 UNL 1 -6.002 0.857 -2.457 1.00 0.00 H HETATM 136 H63 UNL 1 -6.980 2.319 -4.680 1.00 0.00 H HETATM 137 H64 UNL 1 -8.178 2.753 -3.240 1.00 0.00 H HETATM 138 H65 UNL 1 -9.315 1.087 -2.666 1.00 0.00 H HETATM 139 H66 UNL 1 -7.621 4.156 -1.585 1.00 0.00 H HETATM 140 H67 UNL 1 -8.822 3.862 0.178 1.00 0.00 H HETATM 141 H68 UNL 1 -2.864 -1.788 -1.610 1.00 0.00 H HETATM 142 H69 UNL 1 -4.219 -1.025 -0.766 1.00 0.00 H HETATM 143 H70 UNL 1 -3.210 -2.124 0.179 1.00 0.00 H HETATM 144 H71 UNL 1 -3.256 1.852 -0.442 1.00 0.00 H HETATM 145 H72 UNL 1 -2.100 1.479 -1.717 1.00 0.00 H HETATM 146 H73 UNL 1 -3.729 0.689 -1.750 1.00 0.00 H HETATM 147 H74 UNL 1 -0.615 0.893 -0.389 1.00 0.00 H HETATM 148 H75 UNL 1 -1.070 0.005 -2.605 1.00 0.00 H HETATM 149 H76 UNL 1 -0.695 -1.645 -2.149 1.00 0.00 H HETATM 150 H77 UNL 1 1.108 0.761 -2.465 1.00 0.00 H HETATM 151 H78 UNL 1 1.132 -0.832 -3.168 1.00 0.00 H HETATM 152 H79 UNL 1 2.466 -2.235 -2.542 1.00 0.00 H HETATM 153 H80 UNL 1 1.016 -2.685 -1.754 1.00 0.00 H HETATM 154 H81 UNL 1 2.495 -2.916 -0.799 1.00 0.00 H HETATM 155 H82 UNL 1 5.103 0.751 1.387 1.00 0.00 H HETATM 156 H83 UNL 1 5.611 2.894 1.360 1.00 0.00 H HETATM 157 H84 UNL 1 4.304 3.010 0.193 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 4 73 CONECT 3 77 78 79 CONECT 4 5 80 81 CONECT 5 6 82 83 CONECT 6 7 21 72 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 19 84 CONECT 11 12 CONECT 12 13 15 85 CONECT 13 14 86 87 CONECT 14 88 CONECT 15 16 17 89 CONECT 16 90 CONECT 17 18 19 91 CONECT 18 92 CONECT 19 20 93 CONECT 20 94 CONECT 21 22 95 96 CONECT 22 23 97 98 CONECT 23 24 25 70 CONECT 24 99 100 101 CONECT 25 26 26 72 CONECT 26 27 102 CONECT 27 28 103 104 CONECT 28 29 70 105 CONECT 29 30 31 67 CONECT 30 106 107 108 CONECT 31 32 109 110 CONECT 32 33 111 112 CONECT 33 34 64 113 CONECT 34 35 CONECT 35 36 53 114 CONECT 36 37 CONECT 37 38 115 116 CONECT 38 39 40 117 CONECT 39 118 CONECT 40 41 53 119 CONECT 41 42 CONECT 42 43 51 120 CONECT 43 44 CONECT 44 45 47 121 CONECT 45 46 122 123 CONECT 46 124 CONECT 47 48 49 125 CONECT 48 126 CONECT 49 50 51 127 CONECT 50 128 CONECT 51 52 129 CONECT 52 130 CONECT 53 54 131 CONECT 54 55 CONECT 55 56 62 132 CONECT 56 57 CONECT 57 58 133 134 CONECT 58 59 60 135 CONECT 59 136 CONECT 60 61 62 137 CONECT 61 138 CONECT 62 63 139 CONECT 63 140 CONECT 64 65 66 67 CONECT 65 141 142 143 CONECT 66 144 145 146 CONECT 67 68 147 CONECT 68 69 148 149 CONECT 69 70 150 151 CONECT 70 71 CONECT 71 152 153 154 CONECT 72 73 155 CONECT 73 156 157 END SMILES for HMDB0040849 (Caraganoside A)CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O INCHI for HMDB0040849 (Caraganoside A)InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 3D Structure for HMDB0040849 (Caraganoside A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H84O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1045.2108 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1044.55050975 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 144118-18-3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MLIQJRVPWRKGIO-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted 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 | FDB020674 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00032935 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 73092974 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | rw1887021 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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