Showing NP-Card for Arthrinic acid (NP0008099)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:43:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:59:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arthrinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (6E,10E,14E,18E,20E)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Arthrinic acid is found in Arthrinium phaeospermum. Arthrinic acid was first documented in 2008 (PMID: 18997391). Based on a literature review very few articles have been published on (6E,10E,14E,18E,20E)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid (PMID: 31642712). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008099 (Arthrinic acid)Mrv1652307012119543D 95 94 0 0 0 0 999 V2000 -9.4373 0.1989 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4195 1.2120 3.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7218 1.7544 2.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7409 2.7477 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 0.5567 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4161 0.6735 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2840 1.5597 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -0.6698 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.5455 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.1474 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.7578 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -3.1133 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.0489 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8596 -2.0978 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -0.6870 -2.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1131 0.2797 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.4629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -0.0752 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.2228 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.0940 -2.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6605 -0.4388 -3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 1.5286 -2.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3636 1.5963 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.0184 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 2.0455 -2.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5869 2.3692 -4.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 0.7208 -2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7359 0.2798 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2264 -0.8545 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -1.3076 0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6192 -2.1723 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -0.2122 1.5717 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8177 0.8219 1.7494 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3136 1.7692 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.1381 2.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0604 -0.4847 3.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.1950 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.9130 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.4096 4.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -2.8765 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5499 -3.9537 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 -0.8255 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7432 0.4258 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3051 0.2079 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6541 0.8364 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 2.0772 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 2.2285 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 2.3886 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 3.0479 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 3.7303 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 0.0537 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 -0.2692 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 1.2927 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 1.8067 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 2.6141 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.4157 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -1.0946 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.1471 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -3.3152 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.2921 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.8648 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.2836 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.0775 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.6668 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.5003 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -0.1629 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.1921 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.6362 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.6256 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.6973 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.9146 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.4643 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8711 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 2.1944 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.9751 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.2664 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 2.3367 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 2.8061 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.5460 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.0886 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 0.8414 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 0.8934 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -1.4592 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -1.8929 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -2.6884 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 0.2555 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -0.7198 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 1.3233 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 1.7937 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.6035 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -1.4598 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 1.4947 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -2.9153 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -3.0075 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 -4.6036 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 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 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 6 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 6 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 10 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 1 0 0 0 14 63 1 0 0 0 0 15 64 1 6 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 1 0 0 0 21 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 1 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 6 0 0 0 34 89 1 0 0 0 0 35 90 1 6 0 0 0 36 91 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 M END 3D MOL for NP0008099 (Arthrinic acid)RDKit 3D 95 94 0 0 0 0 0 0 0 0999 V2000 -9.4373 0.1989 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4195 1.2120 3.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 1.7544 2.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7409 2.7477 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 0.5567 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 0.6735 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2840 1.5597 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -0.6698 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.5455 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.1474 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.7578 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -3.1133 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.0489 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8596 -2.0978 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -0.6870 -2.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1131 0.2797 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.4629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -0.0752 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.2228 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.0940 -2.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6605 -0.4388 -3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 1.5286 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 1.5963 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.0184 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 2.0455 -2.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5869 2.3692 -4.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 0.7208 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 0.2798 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2264 -0.8545 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -1.3076 0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6192 -2.1723 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -0.2122 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 0.8219 1.7494 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3136 1.7692 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.1381 2.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0604 -0.4847 3.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.1950 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.9130 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.4096 4.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -2.8765 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -3.9537 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 -0.8255 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7432 0.4258 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3051 0.2079 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6541 0.8364 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 2.0772 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 2.2285 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 2.3886 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 3.0479 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 3.7303 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 0.0537 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 -0.2692 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 1.2927 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 1.8067 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 2.6141 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.4157 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -1.0946 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.1471 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -3.3152 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.2921 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.8648 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.2836 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.0775 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.6668 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.5003 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -0.1629 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.1921 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.6362 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.6256 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.6973 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.9146 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.4643 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8711 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 2.1944 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.9751 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.2664 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 2.3367 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 2.8061 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.5460 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.0886 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 0.8414 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 0.8934 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -1.4592 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -1.8929 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -2.6884 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 0.2555 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -0.7198 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 1.3233 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 1.7937 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.6035 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -1.4598 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 1.4947 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -2.9153 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -3.0075 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 -4.6036 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 9 40 1 0 40 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 6 4 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 6 7 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 10 58 1 0 12 59 1 0 12 60 1 0 12 61 1 0 13 62 1 1 14 63 1 0 15 64 1 6 16 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 19 69 1 0 19 70 1 0 19 71 1 0 20 72 1 1 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 29 83 1 0 30 84 1 1 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 6 34 89 1 0 35 90 1 6 36 91 1 0 39 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 M END 3D SDF for NP0008099 (Arthrinic acid)Mrv1652307012119543D 95 94 0 0 0 0 999 V2000 -9.4373 0.1989 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4195 1.2120 3.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7218 1.7544 2.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7409 2.7477 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 0.5567 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4161 0.6735 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2840 1.5597 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -0.6698 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.5455 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.1474 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.7578 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -3.1133 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.0489 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8596 -2.0978 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -0.6870 -2.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1131 0.2797 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.4629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -0.0752 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.2228 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.0940 -2.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6605 -0.4388 -3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 1.5286 -2.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3636 1.5963 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.0184 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 2.0455 -2.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5869 2.3692 -4.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 0.7208 -2.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7359 0.2798 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2264 -0.8545 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -1.3076 0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6192 -2.1723 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -0.2122 1.5717 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8177 0.8219 1.7494 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3136 1.7692 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.1381 2.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0604 -0.4847 3.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.1950 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.9130 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.4096 4.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -2.8765 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5499 -3.9537 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 -0.8255 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7432 0.4258 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3051 0.2079 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6541 0.8364 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 2.0772 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 2.2285 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 2.3886 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 3.0479 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 3.7303 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 0.0537 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 -0.2692 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 1.2927 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 1.8067 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 2.6141 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.4157 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -1.0946 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.1471 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -3.3152 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.2921 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.8648 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.2836 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.0775 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.6668 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.5003 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -0.1629 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.1921 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.6362 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.6256 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.6973 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.9146 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.4643 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8711 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 2.1944 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.9751 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.2664 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 2.3367 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 2.8061 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.5460 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.0886 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 0.8414 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 0.8934 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -1.4592 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -1.8929 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -2.6884 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 0.2555 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -0.7198 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 1.3233 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 1.7937 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.6035 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -1.4598 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 1.4947 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -2.9153 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -3.0075 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 -4.6036 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 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 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 6 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 6 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 57 1 0 0 0 0 10 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 62 1 1 0 0 0 14 63 1 0 0 0 0 15 64 1 6 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 1 0 0 0 21 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 1 0 0 0 26 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 84 1 1 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 6 0 0 0 34 89 1 0 0 0 0 35 90 1 6 0 0 0 36 91 1 0 0 0 0 39 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 M END > <DATABASE_ID> NP0008099 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])O[H])\C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H54O9/c1-7-20(2)14-21(3)15-25(19-33)17-24(6)30(38)23(5)16-22(4)28(36)13-9-11-26(34)10-8-12-27(35)18-29(37)31(39)32(40)41/h8-9,11-12,15-17,20-21,23,26-31,33-39H,7,10,13-14,18-19H2,1-6H3,(H,40,41)/b11-9+,12-8+,22-16+,24-17+,25-15+/t20-,21-,23+,26-,27-,28+,29+,30+,31-/m1/s1 > <INCHI_KEY> VTIWIBQZTPEOSH-ZQZRMASVSA-N > <FORMULA> C32H54O9 > <MOLECULAR_WEIGHT> 582.775 > <EXACT_MASS> 582.376783319 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 66.60798330451253 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,5S,6E,9R,10E,13S,14E,16S,17S,18E,20E,22R,24R)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid > <ALOGPS_LOGP> 2.57 > <JCHEM_LOGP> 2.3389770200000033 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.236001135804035 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6274180291220515 > <JCHEM_PKA_STRONGEST_BASIC> -0.8581251805257532 > <JCHEM_POLAR_SURFACE_AREA> 178.91 > <JCHEM_REFRACTIVITY> 165.73820000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.29e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,5S,6E,9R,10E,13S,14E,16S,17S,18E,20E,22R,24R)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008099 (Arthrinic acid)RDKit 3D 95 94 0 0 0 0 0 0 0 0999 V2000 -9.4373 0.1989 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4195 1.2120 3.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 1.7544 2.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7409 2.7477 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 0.5567 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 0.6735 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2840 1.5597 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -0.6698 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 -1.5455 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.1474 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.7578 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -3.1133 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -1.0489 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8596 -2.0978 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -0.6870 -2.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1131 0.2797 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -0.4629 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -0.0752 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.2228 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.0940 -2.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6605 -0.4388 -3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 1.5286 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 1.5963 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.0184 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 2.0455 -2.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5869 2.3692 -4.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 0.7208 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 0.2798 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2264 -0.8545 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 -1.3076 0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6192 -2.1723 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -0.2122 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 0.8219 1.7494 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3136 1.7692 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.1381 2.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0604 -0.4847 3.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.1950 2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.9130 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.4096 4.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -2.8765 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -3.9537 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 -0.8255 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7432 0.4258 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3051 0.2079 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6541 0.8364 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 2.0772 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5454 2.2285 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 2.3886 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 3.0479 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 3.7303 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 0.0537 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 -0.2692 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1978 1.2927 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 1.8067 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 2.6141 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.4157 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -1.0946 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.1471 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -3.3152 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.2921 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -3.8648 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.2836 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.0775 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.6668 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.5003 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -0.1629 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.1921 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.6362 -3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 0.6256 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.6973 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.9146 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -0.4643 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.8711 -3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 2.1944 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.9751 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.2664 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 2.3367 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 2.8061 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.5460 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.0886 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 0.8414 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 0.8934 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -1.4592 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -1.8929 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -2.6884 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 0.2555 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0142 -0.7198 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 1.3233 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 1.7937 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.6035 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -1.4598 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 1.4947 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -2.9153 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -3.0075 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 -4.6036 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 9 40 1 0 40 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 6 4 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 6 7 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 10 58 1 0 12 59 1 0 12 60 1 0 12 61 1 0 13 62 1 1 14 63 1 0 15 64 1 6 16 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 19 69 1 0 19 70 1 0 19 71 1 0 20 72 1 1 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 24 77 1 0 25 78 1 1 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 29 83 1 0 30 84 1 1 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 6 34 89 1 0 35 90 1 6 36 91 1 0 39 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 M END PDB for NP0008099 (Arthrinic acid)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.437 0.199 3.218 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.419 1.212 3.623 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.722 1.754 2.314 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.741 2.748 2.871 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.146 0.557 1.712 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.416 0.674 0.357 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.284 1.560 0.494 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.403 -0.670 -0.149 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.515 -1.546 -0.558 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.155 -1.147 -0.521 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.069 -1.758 -0.871 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.074 -3.113 -1.426 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.683 -1.049 -0.733 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.860 -2.098 -0.240 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.178 -0.687 -2.055 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.113 0.280 -2.812 0.00 0.00 C+0 HETATM 17 C UNK 0 0.208 -0.463 -2.366 0.00 0.00 C+0 HETATM 18 C UNK 0 1.157 -0.075 -1.571 0.00 0.00 C+0 HETATM 19 C UNK 0 1.004 0.223 -0.166 0.00 0.00 C+0 HETATM 20 C UNK 0 2.561 0.094 -2.153 0.00 0.00 C+0 HETATM 21 O UNK 0 2.660 -0.439 -3.417 0.00 0.00 O+0 HETATM 22 C UNK 0 2.989 1.529 -2.076 0.00 0.00 C+0 HETATM 23 C UNK 0 4.364 1.596 -2.674 0.00 0.00 C+0 HETATM 24 C UNK 0 5.426 2.018 -2.006 0.00 0.00 C+0 HETATM 25 C UNK 0 6.738 2.046 -2.691 0.00 0.00 C+0 HETATM 26 O UNK 0 6.587 2.369 -4.043 0.00 0.00 O+0 HETATM 27 C UNK 0 7.442 0.721 -2.606 0.00 0.00 C+0 HETATM 28 C UNK 0 7.736 0.280 -1.223 0.00 0.00 C+0 HETATM 29 C UNK 0 7.226 -0.855 -0.762 0.00 0.00 C+0 HETATM 30 C UNK 0 7.512 -1.308 0.614 0.00 0.00 C+0 HETATM 31 O UNK 0 8.619 -2.172 0.530 0.00 0.00 O+0 HETATM 32 C UNK 0 7.885 -0.212 1.572 0.00 0.00 C+0 HETATM 33 C UNK 0 6.818 0.822 1.749 0.00 0.00 C+0 HETATM 34 O UNK 0 7.314 1.769 2.657 0.00 0.00 O+0 HETATM 35 C UNK 0 5.615 0.138 2.410 0.00 0.00 C+0 HETATM 36 O UNK 0 6.060 -0.485 3.589 0.00 0.00 O+0 HETATM 37 C UNK 0 4.644 1.195 2.787 0.00 0.00 C+0 HETATM 38 O UNK 0 4.074 1.913 1.924 0.00 0.00 O+0 HETATM 39 O UNK 0 4.350 1.410 4.104 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.009 -2.877 -1.031 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.550 -3.954 -0.336 0.00 0.00 O+0 HETATM 42 H UNK 0 -9.023 -0.826 3.238 0.00 0.00 H+0 HETATM 43 H UNK 0 -9.743 0.426 2.162 0.00 0.00 H+0 HETATM 44 H UNK 0 -10.305 0.208 3.906 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.654 0.836 4.308 0.00 0.00 H+0 HETATM 46 H UNK 0 -8.918 2.077 4.099 0.00 0.00 H+0 HETATM 47 H UNK 0 -8.545 2.228 1.761 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.738 2.389 3.058 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.108 3.048 3.925 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.761 3.730 2.308 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.375 0.054 2.377 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.909 -0.269 1.559 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.198 1.293 -0.291 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.760 1.807 -0.502 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.710 2.614 0.689 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.596 1.416 1.319 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.467 -1.095 -0.218 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.933 -0.147 -0.109 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.067 -3.315 -1.927 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.776 -3.292 -2.224 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.045 -3.865 -0.589 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.892 -0.284 0.006 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.827 -2.078 0.756 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.417 -1.667 -2.696 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.698 0.500 -3.813 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.118 -0.163 -2.967 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.257 1.192 -2.199 0.00 0.00 H+0 HETATM 68 H UNK 0 0.562 -0.636 -3.449 0.00 0.00 H+0 HETATM 69 H UNK 0 0.072 0.626 0.199 0.00 0.00 H+0 HETATM 70 H UNK 0 1.247 -0.697 0.442 0.00 0.00 H+0 HETATM 71 H UNK 0 1.867 0.915 0.169 0.00 0.00 H+0 HETATM 72 H UNK 0 3.202 -0.464 -1.410 0.00 0.00 H+0 HETATM 73 H UNK 0 3.533 -0.871 -3.519 0.00 0.00 H+0 HETATM 74 H UNK 0 2.360 2.194 -2.718 0.00 0.00 H+0 HETATM 75 H UNK 0 2.979 1.975 -1.081 0.00 0.00 H+0 HETATM 76 H UNK 0 4.431 1.266 -3.719 0.00 0.00 H+0 HETATM 77 H UNK 0 5.343 2.337 -0.991 0.00 0.00 H+0 HETATM 78 H UNK 0 7.422 2.806 -2.251 0.00 0.00 H+0 HETATM 79 H UNK 0 6.447 1.546 -4.536 0.00 0.00 H+0 HETATM 80 H UNK 0 6.872 -0.089 -3.128 0.00 0.00 H+0 HETATM 81 H UNK 0 8.443 0.841 -3.106 0.00 0.00 H+0 HETATM 82 H UNK 0 8.383 0.893 -0.572 0.00 0.00 H+0 HETATM 83 H UNK 0 6.588 -1.459 -1.404 0.00 0.00 H+0 HETATM 84 H UNK 0 6.634 -1.893 0.997 0.00 0.00 H+0 HETATM 85 H UNK 0 8.507 -2.688 -0.292 0.00 0.00 H+0 HETATM 86 H UNK 0 8.854 0.256 1.292 0.00 0.00 H+0 HETATM 87 H UNK 0 8.014 -0.720 2.575 0.00 0.00 H+0 HETATM 88 H UNK 0 6.505 1.323 0.830 0.00 0.00 H+0 HETATM 89 H UNK 0 8.323 1.794 2.648 0.00 0.00 H+0 HETATM 90 H UNK 0 5.159 -0.604 1.743 0.00 0.00 H+0 HETATM 91 H UNK 0 6.066 -1.460 3.503 0.00 0.00 H+0 HETATM 92 H UNK 0 5.058 1.495 4.846 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.139 -2.915 -0.889 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.898 -3.007 -2.122 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.213 -4.604 -0.031 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 45 46 CONECT 3 2 4 5 47 CONECT 4 3 48 49 50 CONECT 5 3 6 51 52 CONECT 6 5 7 8 53 CONECT 7 6 54 55 56 CONECT 8 6 9 57 CONECT 9 8 10 40 CONECT 10 9 11 58 CONECT 11 10 12 13 CONECT 12 11 59 60 61 CONECT 13 11 14 15 62 CONECT 14 13 63 CONECT 15 13 16 17 64 CONECT 16 15 65 66 67 CONECT 17 15 18 68 CONECT 18 17 19 20 CONECT 19 18 69 70 71 CONECT 20 18 21 22 72 CONECT 21 20 73 CONECT 22 20 23 74 75 CONECT 23 22 24 76 CONECT 24 23 25 77 CONECT 25 24 26 27 78 CONECT 26 25 79 CONECT 27 25 28 80 81 CONECT 28 27 29 82 CONECT 29 28 30 83 CONECT 30 29 31 32 84 CONECT 31 30 85 CONECT 32 30 33 86 87 CONECT 33 32 34 35 88 CONECT 34 33 89 CONECT 35 33 36 37 90 CONECT 36 35 91 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 92 CONECT 40 9 41 93 94 CONECT 41 40 95 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 2 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 7 CONECT 56 7 CONECT 57 8 CONECT 58 10 CONECT 59 12 CONECT 60 12 CONECT 61 12 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 16 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 19 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 22 CONECT 75 22 CONECT 76 23 CONECT 77 24 CONECT 78 25 CONECT 79 26 CONECT 80 27 CONECT 81 27 CONECT 82 28 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 36 CONECT 92 39 CONECT 93 40 CONECT 94 40 CONECT 95 41 MASTER 0 0 0 0 0 0 0 0 95 0 188 0 END SMILES for NP0008099 (Arthrinic acid)[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])O[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0008099 (Arthrinic acid)InChI=1S/C32H54O9/c1-7-20(2)14-21(3)15-25(19-33)17-24(6)30(38)23(5)16-22(4)28(36)13-9-11-26(34)10-8-12-27(35)18-29(37)31(39)32(40)41/h8-9,11-12,15-17,20-21,23,26-31,33-39H,7,10,13-14,18-19H2,1-6H3,(H,40,41)/b11-9+,12-8+,22-16+,24-17+,25-15+/t20-,21-,23+,26-,27-,28+,29+,30+,31-/m1/s1 3D Structure for NP0008099 (Arthrinic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H54O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.7750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.37678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,5S,6E,9R,10E,13S,14E,16S,17S,18E,20E,22R,24R)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,5S,6E,9R,10E,13S,14E,16S,17S,18E,20E,22R,24R)-2,3,5,9,13,17-hexahydroxy-20-(hydroxymethyl)-14,16,18,22,24-pentamethylhexacosa-6,10,14,18,20-pentaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CC(C)\C=C(\CO)/C=C(\C)C(O)C(C)\C=C(/C)C(O)C\C=C\C(O)C\C=C\C(O)CC(O)C(O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H54O9/c1-7-20(2)14-21(3)15-25(19-33)17-24(6)30(38)23(5)16-22(4)28(36)13-9-11-26(34)10-8-12-27(35)18-29(37)31(39)32(40)41/h8-9,11-12,15-17,20-21,23,26-31,33-39H,7,10,13-14,18-19H2,1-6H3,(H,40,41)/b11-9+,12-8+,22-16+,24-17+,25-15+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VTIWIBQZTPEOSH-ZQZRMASVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acids and conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Very long-chain fatty acids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28285642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 25105203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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