Showing NP-Card for Mohangic acid E (NP0015128)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:15:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:19:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015128 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mohangic acid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mohangic acid E is found in Streptomyces sp. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid (PMID: 26798949) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015128 (Mohangic acid E)Mrv1652307042107093D 91 92 0 0 0 0 999 V2000 4.5216 3.0811 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.5910 -1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7195 1.0049 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 0.3792 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -0.1839 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1477 -0.8275 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -1.3620 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -2.0223 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3854 -2.5865 1.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5163 -3.7938 2.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4012 -1.5719 2.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7522 -2.1353 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3124 -2.3303 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 -2.4343 3.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.9275 -2.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3786 -0.4335 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.5469 -2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 2.8125 -3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.9959 -2.2382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2810 1.1386 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9171 0.5330 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.9323 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6373 3.1369 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.3911 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3582 0.8335 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 0.7277 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.3321 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.1486 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -0.5842 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.5430 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -0.9060 2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6257 -1.2029 1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8474 -0.2591 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 -0.9875 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6074 -0.2074 -1.8558 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3704 0.1482 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 -1.5197 -0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8169 -2.9231 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0835 -0.9853 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5315 0.3490 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 -1.1414 2.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0811 -2.2390 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -0.0547 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.3876 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.4046 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 3.3635 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 3.6856 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 1.3363 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 1.1226 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.2731 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 -0.0847 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -0.9693 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2626 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -2.1254 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.7303 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 -4.2043 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3233 -0.6265 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1051 -1.3255 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0337 -3.2188 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.8866 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -0.8746 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8415 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 3.7204 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 2.5865 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 2.8789 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.5814 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 2.9150 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.2764 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.2723 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.3050 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.4257 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 2.3747 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 3.5729 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.6635 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 2.2335 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.1773 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.9623 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.9491 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 -2.2247 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -1.8760 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1326 0.7668 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1940 -0.7969 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -0.6839 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6065 -1.1776 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1193 -3.1853 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9673 -1.5688 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7337 0.9317 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -0.2211 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3641 -1.9632 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 0.0140 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.7612 -0.8316 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 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 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 41 32 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 1 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 6 0 0 0 16 61 1 0 0 0 0 17 62 1 6 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 6 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 6 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 34 80 1 6 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 6 0 0 0 38 85 1 0 0 0 0 39 86 1 1 0 0 0 40 87 1 0 0 0 0 41 88 1 1 0 0 0 42 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 M END 3D MOL for NP0015128 (Mohangic acid E)RDKit 3D 91 92 0 0 0 0 0 0 0 0999 V2000 4.5216 3.0811 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.5910 -1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7195 1.0049 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 0.3792 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -0.1839 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1477 -0.8275 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -1.3620 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -2.0223 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3854 -2.5865 1.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5163 -3.7938 2.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4012 -1.5719 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -2.1353 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3124 -2.3303 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 -2.4343 3.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.9275 -2.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3786 -0.4335 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.5469 -2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 2.8125 -3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.9959 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 1.1386 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9171 0.5330 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.9323 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6373 3.1369 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.3911 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 0.8335 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 0.7277 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.3321 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.1486 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -0.5842 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.5430 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -0.9060 2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6257 -1.2029 1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8474 -0.2591 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 -0.9875 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6074 -0.2074 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3704 0.1482 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 -1.5197 -0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8169 -2.9231 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0835 -0.9853 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5315 0.3490 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 -1.1414 2.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0811 -2.2390 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -0.0547 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.3876 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.4046 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 3.3635 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 3.6856 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 1.3363 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 1.1226 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.2731 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 -0.0847 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -0.9693 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2626 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -2.1254 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.7303 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 -4.2043 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3233 -0.6265 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1051 -1.3255 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0337 -3.2188 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.8866 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -0.8746 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8415 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 3.7204 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 2.5865 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 2.8789 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.5814 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 2.9150 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.2764 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.2723 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.3050 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.4257 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 2.3747 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 3.5729 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.6635 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 2.2335 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.1773 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.9623 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.9491 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 -2.2247 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -1.8760 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1326 0.7668 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1940 -0.7969 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -0.6839 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6065 -1.1776 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1193 -3.1853 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9673 -1.5688 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7337 0.9317 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -0.2211 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3641 -1.9632 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 0.0140 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.7612 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 2 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 30 43 1 0 43 44 2 0 44 27 1 0 41 32 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 1 3 49 1 0 4 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 11 57 1 0 11 58 1 0 14 59 1 0 15 60 1 6 16 61 1 0 17 62 1 6 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 0 19 67 1 0 20 68 1 6 21 69 1 0 21 70 1 0 21 71 1 0 22 72 1 6 23 73 1 0 24 74 1 0 24 75 1 0 28 76 1 0 29 77 1 0 31 78 1 0 32 79 1 6 34 80 1 6 35 81 1 0 35 82 1 0 36 83 1 0 37 84 1 6 38 85 1 0 39 86 1 1 40 87 1 0 41 88 1 1 42 89 1 0 43 90 1 0 44 91 1 0 M END 3D SDF for NP0015128 (Mohangic acid E)Mrv1652307042107093D 91 92 0 0 0 0 999 V2000 4.5216 3.0811 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.5910 -1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7195 1.0049 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 0.3792 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -0.1839 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1477 -0.8275 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -1.3620 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -2.0223 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3854 -2.5865 1.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5163 -3.7938 2.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4012 -1.5719 2.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7522 -2.1353 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3124 -2.3303 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 -2.4343 3.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.9275 -2.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3786 -0.4335 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.5469 -2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 2.8125 -3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.9959 -2.2382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2810 1.1386 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9171 0.5330 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.9323 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6373 3.1369 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.3911 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3582 0.8335 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 0.7277 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.3321 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.1486 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -0.5842 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.5430 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -0.9060 2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6257 -1.2029 1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8474 -0.2591 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 -0.9875 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6074 -0.2074 -1.8558 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3704 0.1482 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 -1.5197 -0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8169 -2.9231 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0835 -0.9853 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5315 0.3490 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 -1.1414 2.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0811 -2.2390 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -0.0547 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.3876 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.4046 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 3.3635 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 3.6856 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 1.3363 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 1.1226 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.2731 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 -0.0847 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -0.9693 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2626 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -2.1254 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.7303 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 -4.2043 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3233 -0.6265 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1051 -1.3255 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0337 -3.2188 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.8866 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -0.8746 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8415 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 3.7204 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 2.5865 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 2.8789 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.5814 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 2.9150 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.2764 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.2723 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.3050 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.4257 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 2.3747 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 3.5729 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.6635 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 2.2335 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.1773 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.9623 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.9491 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 -2.2247 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -1.8760 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1326 0.7668 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1940 -0.7969 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -0.6839 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6065 -1.1776 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1193 -3.1853 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9673 -1.5688 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7337 0.9317 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -0.2211 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3641 -1.9632 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 0.0140 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.7612 -0.8316 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 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 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 41 32 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 1 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 6 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 6 0 0 0 16 61 1 0 0 0 0 17 62 1 6 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 6 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 6 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 34 80 1 6 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 6 0 0 0 38 85 1 0 0 0 0 39 86 1 1 0 0 0 40 87 1 0 0 0 0 41 88 1 1 0 0 0 42 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 M END > <DATABASE_ID> NP0015128 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1 > <INCHI_KEY> FKOZUOZLANCREK-VZHUOFTASA-N > <FORMULA> C32H47NO11 > <MOLECULAR_WEIGHT> 621.724 > <EXACT_MASS> 621.314911337 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 69.30055228494533 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid > <ALOGPS_LOGP> 1.87 > <JCHEM_LOGP> 0.5106850126666673 > <ALOGPS_LOGS> -3.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.494271043480941 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.482162199008837 > <JCHEM_PKA_STRONGEST_BASIC> -0.6127567881484097 > <JCHEM_POLAR_SURFACE_AREA> 217.23999999999995 > <JCHEM_REFRACTIVITY> 166.33409999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.07e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015128 (Mohangic acid E)RDKit 3D 91 92 0 0 0 0 0 0 0 0999 V2000 4.5216 3.0811 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.5910 -1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7195 1.0049 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 0.3792 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -0.1839 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1477 -0.8275 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -1.3620 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 -2.0223 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3854 -2.5865 1.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5163 -3.7938 2.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4012 -1.5719 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -2.1353 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3124 -2.3303 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 -2.4343 3.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.9275 -2.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3786 -0.4335 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.5469 -2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 2.8125 -3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.9959 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 1.1386 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9171 0.5330 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.9323 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6373 3.1369 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 1.3911 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 0.8335 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 0.7277 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.3321 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.1486 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -0.5842 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.5430 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -0.9060 2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6257 -1.2029 1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8474 -0.2591 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 -0.9875 -0.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6074 -0.2074 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3704 0.1482 -2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 -1.5197 -0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8169 -2.9231 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0835 -0.9853 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5315 0.3490 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9393 -1.1414 2.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0811 -2.2390 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -0.0547 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.3876 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.4046 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 3.3635 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 3.6856 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 1.3363 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 1.1226 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.2731 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 -0.0847 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -0.9693 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2626 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -2.1254 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 -2.7303 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 -4.2043 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3233 -0.6265 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1051 -1.3255 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0337 -3.2188 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.8866 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 -0.8746 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8415 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 3.7204 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 2.5865 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 2.8789 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.5814 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 2.9150 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.2764 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 0.2723 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.3050 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.4257 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 2.3747 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 3.5729 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.6635 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 2.2335 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.1773 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.9623 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.9491 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 -2.2247 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -1.8760 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1326 0.7668 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1940 -0.7969 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -0.6839 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6065 -1.1776 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1193 -3.1853 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9673 -1.5688 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7337 0.9317 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9078 -0.2211 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3641 -1.9632 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 0.0140 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.7612 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 2 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 30 43 1 0 43 44 2 0 44 27 1 0 41 32 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 1 3 49 1 0 4 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 8 54 1 0 9 55 1 6 10 56 1 0 11 57 1 0 11 58 1 0 14 59 1 0 15 60 1 6 16 61 1 0 17 62 1 6 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 0 19 67 1 0 20 68 1 6 21 69 1 0 21 70 1 0 21 71 1 0 22 72 1 6 23 73 1 0 24 74 1 0 24 75 1 0 28 76 1 0 29 77 1 0 31 78 1 0 32 79 1 6 34 80 1 6 35 81 1 0 35 82 1 0 36 83 1 0 37 84 1 6 38 85 1 0 39 86 1 1 40 87 1 0 41 88 1 1 42 89 1 0 43 90 1 0 44 91 1 0 M END PDB for NP0015128 (Mohangic acid E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.522 3.081 -1.486 0.00 0.00 C+0 HETATM 2 C UNK 0 4.323 1.591 -1.349 0.00 0.00 C+0 HETATM 3 C UNK 0 5.720 1.005 -1.401 0.00 0.00 C+0 HETATM 4 C UNK 0 6.267 0.379 -0.391 0.00 0.00 C+0 HETATM 5 C UNK 0 7.609 -0.184 -0.424 0.00 0.00 C+0 HETATM 6 C UNK 0 8.148 -0.828 0.587 0.00 0.00 C+0 HETATM 7 C UNK 0 9.486 -1.362 0.490 0.00 0.00 C+0 HETATM 8 C UNK 0 10.016 -2.022 1.517 0.00 0.00 C+0 HETATM 9 C UNK 0 11.385 -2.587 1.474 0.00 0.00 C+0 HETATM 10 O UNK 0 11.516 -3.794 2.122 0.00 0.00 O+0 HETATM 11 C UNK 0 12.401 -1.572 2.008 0.00 0.00 C+0 HETATM 12 C UNK 0 13.752 -2.135 1.990 0.00 0.00 C+0 HETATM 13 O UNK 0 14.312 -2.330 0.880 0.00 0.00 O+0 HETATM 14 O UNK 0 14.371 -2.434 3.198 0.00 0.00 O+0 HETATM 15 C UNK 0 3.513 0.928 -2.379 0.00 0.00 C+0 HETATM 16 O UNK 0 3.379 -0.434 -2.191 0.00 0.00 O+0 HETATM 17 C UNK 0 2.343 1.547 -2.982 0.00 0.00 C+0 HETATM 18 C UNK 0 2.773 2.813 -3.807 0.00 0.00 C+0 HETATM 19 C UNK 0 1.169 1.996 -2.238 0.00 0.00 C+0 HETATM 20 C UNK 0 0.281 1.139 -1.407 0.00 0.00 C+0 HETATM 21 C UNK 0 0.917 0.533 -0.242 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.974 1.932 -1.209 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.637 3.137 -0.521 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.204 1.391 -0.713 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.358 0.834 0.619 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.462 0.728 1.466 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.691 0.332 1.060 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.909 -0.149 2.309 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.154 -0.584 2.725 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.253 -0.543 1.847 0.00 0.00 C+0 HETATM 31 N UNK 0 -7.528 -0.906 2.299 0.00 0.00 N+0 HETATM 32 C UNK 0 -8.626 -1.203 1.450 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.847 -0.259 0.425 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.484 -0.988 -0.588 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.607 -0.207 -1.856 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.370 0.148 -2.376 0.00 0.00 O+0 HETATM 37 C UNK 0 -10.815 -1.520 -0.070 0.00 0.00 C+0 HETATM 38 O UNK 0 -10.817 -2.923 -0.054 0.00 0.00 O+0 HETATM 39 C UNK 0 -11.084 -0.985 1.326 0.00 0.00 C+0 HETATM 40 O UNK 0 -11.531 0.349 1.244 0.00 0.00 O+0 HETATM 41 C UNK 0 -9.939 -1.141 2.263 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.081 -2.239 3.098 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.991 -0.055 0.590 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.732 0.388 0.178 0.00 0.00 C+0 HETATM 45 H UNK 0 5.395 3.405 -0.802 0.00 0.00 H+0 HETATM 46 H UNK 0 4.888 3.364 -2.478 0.00 0.00 H+0 HETATM 47 H UNK 0 3.684 3.686 -1.089 0.00 0.00 H+0 HETATM 48 H UNK 0 3.985 1.336 -0.307 0.00 0.00 H+0 HETATM 49 H UNK 0 6.252 1.123 -2.318 0.00 0.00 H+0 HETATM 50 H UNK 0 5.697 0.273 0.519 0.00 0.00 H+0 HETATM 51 H UNK 0 8.233 -0.085 -1.329 0.00 0.00 H+0 HETATM 52 H UNK 0 7.596 -0.969 1.497 0.00 0.00 H+0 HETATM 53 H UNK 0 10.113 -1.263 -0.409 0.00 0.00 H+0 HETATM 54 H UNK 0 9.393 -2.125 2.394 0.00 0.00 H+0 HETATM 55 H UNK 0 11.665 -2.730 0.408 0.00 0.00 H+0 HETATM 56 H UNK 0 12.372 -4.204 1.886 0.00 0.00 H+0 HETATM 57 H UNK 0 12.323 -0.627 1.404 0.00 0.00 H+0 HETATM 58 H UNK 0 12.105 -1.325 3.035 0.00 0.00 H+0 HETATM 59 H UNK 0 15.034 -3.219 3.311 0.00 0.00 H+0 HETATM 60 H UNK 0 4.331 0.887 -3.297 0.00 0.00 H+0 HETATM 61 H UNK 0 4.120 -0.875 -1.754 0.00 0.00 H+0 HETATM 62 H UNK 0 1.974 0.842 -3.794 0.00 0.00 H+0 HETATM 63 H UNK 0 2.699 3.720 -3.241 0.00 0.00 H+0 HETATM 64 H UNK 0 3.699 2.587 -4.344 0.00 0.00 H+0 HETATM 65 H UNK 0 1.974 2.879 -4.601 0.00 0.00 H+0 HETATM 66 H UNK 0 0.489 2.581 -2.994 0.00 0.00 H+0 HETATM 67 H UNK 0 1.508 2.915 -1.612 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.047 0.276 -2.117 0.00 0.00 H+0 HETATM 69 H UNK 0 1.961 0.272 -0.421 0.00 0.00 H+0 HETATM 70 H UNK 0 0.953 1.305 0.593 0.00 0.00 H+0 HETATM 71 H UNK 0 0.453 -0.426 0.110 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.159 2.375 -2.283 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.490 3.573 -0.334 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.690 0.664 -1.487 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.993 2.233 -0.773 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.044 -0.177 2.986 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.315 -0.962 3.714 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.673 -0.949 3.360 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.573 -2.225 1.082 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.819 -1.876 -0.760 0.00 0.00 H+0 HETATM 81 H UNK 0 -10.133 0.767 -1.633 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.194 -0.797 -2.596 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.809 -0.684 -2.367 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.607 -1.178 -0.743 0.00 0.00 H+0 HETATM 85 H UNK 0 -11.119 -3.185 -0.980 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.967 -1.569 1.717 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.734 0.932 1.118 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.908 -0.221 2.909 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.364 -1.963 3.987 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.766 0.014 -0.169 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.598 0.761 -0.832 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 15 48 CONECT 3 2 4 49 CONECT 4 3 5 50 CONECT 5 4 6 51 CONECT 6 5 7 52 CONECT 7 6 8 53 CONECT 8 7 9 54 CONECT 9 8 10 11 55 CONECT 10 9 56 CONECT 11 9 12 57 58 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 59 CONECT 15 2 16 17 60 CONECT 16 15 61 CONECT 17 15 18 19 62 CONECT 18 17 63 64 65 CONECT 19 17 20 66 67 CONECT 20 19 21 22 68 CONECT 21 20 69 70 71 CONECT 22 20 23 24 72 CONECT 23 22 73 CONECT 24 22 25 74 75 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 44 CONECT 28 27 29 76 CONECT 29 28 30 77 CONECT 30 29 31 43 CONECT 31 30 32 78 CONECT 32 31 33 41 79 CONECT 33 32 34 CONECT 34 33 35 37 80 CONECT 35 34 36 81 82 CONECT 36 35 83 CONECT 37 34 38 39 84 CONECT 38 37 85 CONECT 39 37 40 41 86 CONECT 40 39 87 CONECT 41 39 42 32 88 CONECT 42 41 89 CONECT 43 30 44 90 CONECT 44 43 27 91 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 6 CONECT 53 7 CONECT 54 8 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 11 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 18 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 24 CONECT 76 28 CONECT 77 29 CONECT 78 31 CONECT 79 32 CONECT 80 34 CONECT 81 35 CONECT 82 35 CONECT 83 36 CONECT 84 37 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 41 CONECT 89 42 CONECT 90 43 CONECT 91 44 MASTER 0 0 0 0 0 0 0 0 91 0 184 0 END SMILES for NP0015128 (Mohangic acid E)[H]OC(=O)C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] INCHI for NP0015128 (Mohangic acid E)InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1 3D Structure for NP0015128 (Mohangic acid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H47NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 621.31491 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](C[C@@H](C)[C@H](O)[C@H](C)\C=C\C=C\C=C\[C@H](O)CC(O)=O)[C@H](O)CC(=O)C1=CC=C(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FKOZUOZLANCREK-VZHUOFTASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58196547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127045751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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