Showing NP-Card for Vaganine D (NP0025776)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Vaganine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Vaganine D is found in Sarcococca coriacea. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL460447 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025776 (Vaganine D)Mrv1652306192119483D 83 86 0 0 0 0 999 V2000 -1.7833 4.1479 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.8035 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.4671 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.6410 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1772 1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7984 1.4190 2.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0549 2.2678 3.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 1.9371 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.8846 4.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.9442 5.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 4.2479 5.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 5.1565 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 4.9173 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.1562 2.8311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8671 -0.7833 1.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2260 -0.1176 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2842 0.0846 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.0286 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -2.4849 -0.7440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0281 -3.3315 -2.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6053 -2.6248 -3.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1384 -2.5071 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.1703 -4.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -4.6578 -4.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -4.9862 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -5.3094 -4.6279 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4112 -6.7411 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -5.0650 -5.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.1393 -5.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.8069 -4.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1208 -1.2637 -3.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 -0.3281 -2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5425 1.0391 -2.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4469 1.9360 -1.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9942 1.2227 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8645 5.1180 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 3.3906 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 4.2181 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.0404 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.1011 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 3.1847 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 2.5164 6.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 5.9870 6.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 5.5677 6.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 4.6363 7.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 4.2141 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 5.4645 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 5.6311 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4233 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.3906 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.1592 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.6558 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6435 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.8732 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.6132 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.1367 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.9939 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.4903 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -3.5274 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -4.3097 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -3.4940 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.9141 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.0450 -3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -5.0455 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -4.6029 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -6.0659 -6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.5465 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -7.2997 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -6.9260 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -7.1614 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -5.4321 -5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -5.5643 -6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.9952 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -2.2283 -6.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.1304 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.3379 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.4566 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.1483 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.5561 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 0.8984 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.2557 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 2.8487 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.9447 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 29 23 2 0 0 0 0 21 23 1 0 0 0 0 20 19 1 0 0 0 0 14 6 1 0 0 0 0 14 15 1 0 0 0 0 23 24 1 0 0 0 0 16 17 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 6 5 1 0 0 0 0 21 22 1 1 0 0 0 16 18 1 0 0 0 0 31 77 1 6 0 0 0 35 34 1 0 0 0 0 18 56 1 6 0 0 0 34 33 1 0 0 0 0 35 83 1 6 0 0 0 33 32 1 0 0 0 0 5 4 1 0 0 0 0 18 32 1 0 0 0 0 6 7 1 0 0 0 0 5 35 1 0 0 0 0 7 8 1 0 0 0 0 16 15 1 0 0 0 0 8 10 1 0 0 0 0 16 35 1 0 0 0 0 10 11 2 3 0 0 0 18 19 1 0 0 0 0 8 9 2 0 0 0 0 32 31 1 0 0 0 0 11 12 1 0 0 0 0 21 31 1 0 0 0 0 11 13 1 0 0 0 0 26 27 1 0 0 0 0 32 78 1 1 0 0 0 26 28 1 0 0 0 0 21 20 1 0 0 0 0 4 2 1 0 0 0 0 31 30 1 0 0 0 0 2 1 1 0 0 0 0 30 29 1 0 0 0 0 2 3 2 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 6 40 1 6 0 0 0 5 39 1 6 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 29 74 1 0 0 0 0 24 64 1 1 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 7 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END 3D MOL for NP0025776 (Vaganine D)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -1.7833 4.1479 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.8035 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.4671 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.6410 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1772 1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7984 1.4190 2.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0549 2.2678 3.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 1.9371 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.8846 4.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.9442 5.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 4.2479 5.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 5.1565 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 4.9173 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.1562 2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -0.7833 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -0.1176 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2842 0.0846 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.0286 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -2.4849 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -3.3315 -2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.6248 -3.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1384 -2.5071 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.1703 -4.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -4.6578 -4.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -4.9862 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -5.3094 -4.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -6.7411 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -5.0650 -5.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.1393 -5.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.8069 -4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.2637 -3.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 -0.3281 -2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5425 1.0391 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 1.9360 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.2227 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8645 5.1180 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 3.3906 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 4.2181 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.0404 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.1011 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 3.1847 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 2.5164 6.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 5.9870 6.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 5.5677 6.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 4.6363 7.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 4.2141 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 5.4645 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 5.6311 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4233 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.3906 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.1592 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.6558 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6435 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.8732 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.6132 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.1367 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.9939 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.4903 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -3.5274 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -4.3097 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -3.4940 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.9141 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.0450 -3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -5.0455 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -4.6029 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -6.0659 -6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.5465 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -7.2997 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -6.9260 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -7.1614 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -5.4321 -5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -5.5643 -6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.9952 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -2.2283 -6.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.1304 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.3379 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.4566 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.1483 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.5561 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 0.8984 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.2557 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 2.8487 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.9447 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 29 23 2 0 21 23 1 0 20 19 1 0 14 6 1 0 14 15 1 0 23 24 1 0 16 17 1 1 24 25 1 0 24 26 1 0 6 5 1 0 21 22 1 1 16 18 1 0 31 77 1 6 35 34 1 0 18 56 1 6 34 33 1 0 35 83 1 6 33 32 1 0 5 4 1 0 18 32 1 0 6 7 1 0 5 35 1 0 7 8 1 0 16 15 1 0 8 10 1 0 16 35 1 0 10 11 2 3 18 19 1 0 8 9 2 0 32 31 1 0 11 12 1 0 21 31 1 0 11 13 1 0 26 27 1 0 32 78 1 1 26 28 1 0 21 20 1 0 4 2 1 0 31 30 1 0 2 1 1 0 30 29 1 0 2 3 2 0 27 68 1 0 27 69 1 0 27 70 1 0 14 49 1 0 14 50 1 0 6 40 1 6 5 39 1 6 15 51 1 0 15 52 1 0 34 81 1 0 34 82 1 0 33 79 1 0 33 80 1 0 20 59 1 0 20 60 1 0 19 57 1 0 19 58 1 0 17 53 1 0 17 54 1 0 17 55 1 0 30 75 1 0 30 76 1 0 29 74 1 0 24 64 1 1 25 65 1 0 25 66 1 0 25 67 1 0 22 61 1 0 22 62 1 0 22 63 1 0 7 41 1 0 10 42 1 0 12 43 1 0 12 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 28 71 1 0 28 72 1 0 28 73 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0025776 (Vaganine D)Mrv1652306192119483D 83 86 0 0 0 0 999 V2000 -1.7833 4.1479 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.8035 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.4671 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.6410 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1772 1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7984 1.4190 2.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0549 2.2678 3.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 1.9371 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.8846 4.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.9442 5.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 4.2479 5.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 5.1565 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 4.9173 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.1562 2.8311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8671 -0.7833 1.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2260 -0.1176 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2842 0.0846 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.0286 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -2.4849 -0.7440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0281 -3.3315 -2.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6053 -2.6248 -3.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1384 -2.5071 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.1703 -4.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -4.6578 -4.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -4.9862 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -5.3094 -4.6279 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4112 -6.7411 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -5.0650 -5.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.1393 -5.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.8069 -4.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1208 -1.2637 -3.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 -0.3281 -2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5425 1.0391 -2.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4469 1.9360 -1.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9942 1.2227 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8645 5.1180 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 3.3906 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 4.2181 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.0404 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.1011 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 3.1847 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 2.5164 6.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 5.9870 6.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 5.5677 6.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 4.6363 7.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 4.2141 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 5.4645 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 5.6311 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4233 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.3906 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.1592 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.6558 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6435 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.8732 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.6132 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.1367 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.9939 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.4903 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -3.5274 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -4.3097 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -3.4940 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.9141 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.0450 -3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -5.0455 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -4.6029 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -6.0659 -6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.5465 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -7.2997 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -6.9260 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -7.1614 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -5.4321 -5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -5.5643 -6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.9952 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -2.2283 -6.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.1304 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.3379 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.4566 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.1483 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.5561 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 0.8984 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.2557 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 2.8487 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.9447 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 29 23 2 0 0 0 0 21 23 1 0 0 0 0 20 19 1 0 0 0 0 14 6 1 0 0 0 0 14 15 1 0 0 0 0 23 24 1 0 0 0 0 16 17 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 6 5 1 0 0 0 0 21 22 1 1 0 0 0 16 18 1 0 0 0 0 31 77 1 6 0 0 0 35 34 1 0 0 0 0 18 56 1 6 0 0 0 34 33 1 0 0 0 0 35 83 1 6 0 0 0 33 32 1 0 0 0 0 5 4 1 0 0 0 0 18 32 1 0 0 0 0 6 7 1 0 0 0 0 5 35 1 0 0 0 0 7 8 1 0 0 0 0 16 15 1 0 0 0 0 8 10 1 0 0 0 0 16 35 1 0 0 0 0 10 11 2 3 0 0 0 18 19 1 0 0 0 0 8 9 2 0 0 0 0 32 31 1 0 0 0 0 11 12 1 0 0 0 0 21 31 1 0 0 0 0 11 13 1 0 0 0 0 26 27 1 0 0 0 0 32 78 1 1 0 0 0 26 28 1 0 0 0 0 21 20 1 0 0 0 0 4 2 1 0 0 0 0 31 30 1 0 0 0 0 2 1 1 0 0 0 0 30 29 1 0 0 0 0 2 3 2 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 6 40 1 6 0 0 0 5 39 1 6 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 29 74 1 0 0 0 0 24 64 1 1 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 7 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025776 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1 > <INCHI_KEY> SYWAOYCXRQDRLP-ULERWODGSA-N > <FORMULA> C30H48N2O3 > <MOLECULAR_WEIGHT> 484.725 > <EXACT_MASS> 484.366493414 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 58.768888296329045 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-5-(3-methylbut-2-enamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-6-yl acetate > <ALOGPS_LOGP> 4.74 > <JCHEM_LOGP> 4.702987528333333 > <ALOGPS_LOGS> -5.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.7742431592232 > <JCHEM_PKA_STRONGEST_BASIC> 9.413387084167507 > <JCHEM_POLAR_SURFACE_AREA> 58.64 > <JCHEM_REFRACTIVITY> 142.5751 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-5-(3-methylbut-2-enamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-6-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025776 (Vaganine D)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -1.7833 4.1479 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.8035 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.4671 2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.6410 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1772 1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7984 1.4190 2.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0549 2.2678 3.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 1.9371 4.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.8846 4.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.9442 5.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 4.2479 5.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 5.1565 6.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 4.9173 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.1562 2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -0.7833 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -0.1176 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2842 0.0846 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.0286 -0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -2.4849 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -3.3315 -2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.6248 -3.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1384 -2.5071 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.1703 -4.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -4.6578 -4.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -4.9862 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -5.3094 -4.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -6.7411 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -5.0650 -5.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.1393 -5.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.8069 -4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.2637 -3.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1251 -0.3281 -2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5425 1.0391 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 1.9360 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 1.2227 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8645 5.1180 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 3.3906 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 4.2181 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.0404 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.1011 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 3.1847 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 2.5164 6.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 5.9870 6.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 5.5677 6.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 4.6363 7.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 4.2141 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 5.4645 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 5.6311 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.4233 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -0.3906 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.1592 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.6558 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6435 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -0.8732 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.6132 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -1.1367 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.9939 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -2.4903 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -3.5274 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -4.3097 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -3.4940 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -1.9141 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.0450 -3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -5.0455 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -4.6029 -7.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -6.0659 -6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.5465 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -7.2997 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -6.9260 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -7.1614 -4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -5.4321 -5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 -5.5643 -6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -3.9952 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -2.2283 -6.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.1304 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.3379 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.4566 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.1483 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.5561 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 0.8984 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.2557 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 2.8487 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.9447 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 29 23 2 0 21 23 1 0 20 19 1 0 14 6 1 0 14 15 1 0 23 24 1 0 16 17 1 1 24 25 1 0 24 26 1 0 6 5 1 0 21 22 1 1 16 18 1 0 31 77 1 6 35 34 1 0 18 56 1 6 34 33 1 0 35 83 1 6 33 32 1 0 5 4 1 0 18 32 1 0 6 7 1 0 5 35 1 0 7 8 1 0 16 15 1 0 8 10 1 0 16 35 1 0 10 11 2 3 18 19 1 0 8 9 2 0 32 31 1 0 11 12 1 0 21 31 1 0 11 13 1 0 26 27 1 0 32 78 1 1 26 28 1 0 21 20 1 0 4 2 1 0 31 30 1 0 2 1 1 0 30 29 1 0 2 3 2 0 27 68 1 0 27 69 1 0 27 70 1 0 14 49 1 0 14 50 1 0 6 40 1 6 5 39 1 6 15 51 1 0 15 52 1 0 34 81 1 0 34 82 1 0 33 79 1 0 33 80 1 0 20 59 1 0 20 60 1 0 19 57 1 0 19 58 1 0 17 53 1 0 17 54 1 0 17 55 1 0 30 75 1 0 30 76 1 0 29 74 1 0 24 64 1 1 25 65 1 0 25 66 1 0 25 67 1 0 22 61 1 0 22 62 1 0 22 63 1 0 7 41 1 0 10 42 1 0 12 43 1 0 12 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 28 71 1 0 28 72 1 0 28 73 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0025776 (Vaganine D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.783 4.148 2.496 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.338 3.804 2.313 0.00 0.00 C+0 HETATM 3 O UNK 0 0.594 4.467 2.746 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.219 2.641 1.626 0.00 0.00 O+0 HETATM 5 C UNK 0 1.108 2.177 1.295 0.00 0.00 C+0 HETATM 6 C UNK 0 1.798 1.419 2.459 0.00 0.00 C+0 HETATM 7 N UNK 0 2.055 2.268 3.614 0.00 0.00 N+0 HETATM 8 C UNK 0 2.963 1.937 4.584 0.00 0.00 C+0 HETATM 9 O UNK 0 3.585 0.885 4.638 0.00 0.00 O+0 HETATM 10 C UNK 0 3.091 2.944 5.664 0.00 0.00 C+0 HETATM 11 C UNK 0 3.392 4.248 5.506 0.00 0.00 C+0 HETATM 12 C UNK 0 3.477 5.157 6.704 0.00 0.00 C+0 HETATM 13 C UNK 0 3.705 4.917 4.196 0.00 0.00 C+0 HETATM 14 C UNK 0 1.012 0.156 2.831 0.00 0.00 C+0 HETATM 15 C UNK 0 0.867 -0.783 1.626 0.00 0.00 C+0 HETATM 16 C UNK 0 0.226 -0.118 0.376 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.284 0.085 0.668 0.00 0.00 C+0 HETATM 18 C UNK 0 0.415 -1.029 -0.897 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.105 -2.485 -0.744 0.00 0.00 C+0 HETATM 20 C UNK 0 0.028 -3.332 -2.026 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.605 -2.625 -3.233 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.138 -2.507 -3.045 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.325 -3.170 -4.633 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.260 -4.658 -4.922 0.00 0.00 C+0 HETATM 25 C UNK 0 0.314 -4.986 -6.313 0.00 0.00 C+0 HETATM 26 N UNK 0 -1.551 -5.309 -4.628 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.411 -6.741 -4.373 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.585 -5.065 -5.632 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.156 -2.139 -5.489 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.202 -0.807 -4.793 0.00 0.00 C+0 HETATM 31 C UNK 0 0.121 -1.264 -3.375 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.125 -0.328 -2.188 0.00 0.00 C+0 HETATM 33 C UNK 0 0.543 1.039 -2.398 0.00 0.00 C+0 HETATM 34 C UNK 0 0.447 1.936 -1.164 0.00 0.00 C+0 HETATM 35 C UNK 0 0.994 1.223 0.082 0.00 0.00 C+0 HETATM 36 H UNK 0 -1.865 5.118 2.994 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.268 3.391 3.117 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.274 4.218 1.522 0.00 0.00 H+0 HETATM 39 H UNK 0 1.723 3.040 1.006 0.00 0.00 H+0 HETATM 40 H UNK 0 2.790 1.101 2.106 0.00 0.00 H+0 HETATM 41 H UNK 0 1.614 3.185 3.660 0.00 0.00 H+0 HETATM 42 H UNK 0 2.959 2.516 6.653 0.00 0.00 H+0 HETATM 43 H UNK 0 2.771 5.987 6.598 0.00 0.00 H+0 HETATM 44 H UNK 0 4.487 5.568 6.798 0.00 0.00 H+0 HETATM 45 H UNK 0 3.240 4.636 7.638 0.00 0.00 H+0 HETATM 46 H UNK 0 3.816 4.214 3.367 0.00 0.00 H+0 HETATM 47 H UNK 0 4.651 5.465 4.271 0.00 0.00 H+0 HETATM 48 H UNK 0 2.916 5.631 3.938 0.00 0.00 H+0 HETATM 49 H UNK 0 0.030 0.423 3.238 0.00 0.00 H+0 HETATM 50 H UNK 0 1.524 -0.391 3.631 0.00 0.00 H+0 HETATM 51 H UNK 0 1.865 -1.159 1.365 0.00 0.00 H+0 HETATM 52 H UNK 0 0.281 -1.656 1.939 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.467 0.644 1.588 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.795 -0.873 0.807 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.805 0.613 -0.134 0.00 0.00 H+0 HETATM 56 H UNK 0 1.502 -1.137 -1.039 0.00 0.00 H+0 HETATM 57 H UNK 0 0.455 -2.994 0.049 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.152 -2.490 -0.428 0.00 0.00 H+0 HETATM 59 H UNK 0 1.092 -3.527 -2.214 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.440 -4.310 -1.861 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.592 -3.494 -2.903 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.417 -1.914 -2.170 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.630 -2.045 -3.908 0.00 0.00 H+0 HETATM 64 H UNK 0 0.478 -5.045 -4.206 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.312 -4.603 -7.126 0.00 0.00 H+0 HETATM 66 H UNK 0 0.427 -6.066 -6.454 0.00 0.00 H+0 HETATM 67 H UNK 0 1.312 -4.547 -6.429 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.098 -7.300 -5.262 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.685 -6.926 -3.574 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.363 -7.161 -4.028 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.553 -5.432 -5.270 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.375 -5.564 -6.584 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.717 -3.995 -5.824 0.00 0.00 H+0 HETATM 74 H UNK 0 0.025 -2.228 -6.551 0.00 0.00 H+0 HETATM 75 H UNK 0 0.566 -0.130 -5.179 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.186 -0.338 -4.891 0.00 0.00 H+0 HETATM 77 H UNK 0 1.210 -1.457 -3.376 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.200 -0.148 -2.093 0.00 0.00 H+0 HETATM 79 H UNK 0 0.081 1.556 -3.248 0.00 0.00 H+0 HETATM 80 H UNK 0 1.601 0.898 -2.653 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.590 2.256 -1.015 0.00 0.00 H+0 HETATM 82 H UNK 0 1.026 2.849 -1.351 0.00 0.00 H+0 HETATM 83 H UNK 0 2.032 0.945 -0.162 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 35 39 CONECT 6 14 5 7 40 CONECT 7 6 8 41 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 42 CONECT 11 10 12 13 CONECT 12 11 43 44 45 CONECT 13 11 46 47 48 CONECT 14 6 15 49 50 CONECT 15 14 16 51 52 CONECT 16 17 18 15 35 CONECT 17 16 53 54 55 CONECT 18 16 56 32 19 CONECT 19 20 18 57 58 CONECT 20 19 21 59 60 CONECT 21 23 22 31 20 CONECT 22 21 61 62 63 CONECT 23 29 21 24 CONECT 24 23 25 26 64 CONECT 25 24 65 66 67 CONECT 26 24 27 28 CONECT 27 26 68 69 70 CONECT 28 26 71 72 73 CONECT 29 23 30 74 CONECT 30 31 29 75 76 CONECT 31 77 32 21 30 CONECT 32 33 18 31 78 CONECT 33 34 32 79 80 CONECT 34 35 33 81 82 CONECT 35 34 83 5 16 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 5 CONECT 40 6 CONECT 41 7 CONECT 42 10 CONECT 43 12 CONECT 44 12 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 17 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 25 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 31 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 34 CONECT 82 34 CONECT 83 35 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0025776 (Vaganine D)[H]N(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1([H])OC(=O)C([H])([H])[H] INCHI for NP0025776 (Vaganine D)InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1 3D Structure for NP0025776 (Vaganine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48N2O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.7250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.36649 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-5-(3-methylbut-2-enamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,6R,7R,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-5-(3-methylbut-2-enamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]N(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1([H])OC(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SYWAOYCXRQDRLP-ULERWODGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | 16-oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8226608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10051046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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