Showing NP-Card for Panosialin C (NP0021559)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:51:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021559 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Panosialin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Panosialin C is found in Streptomyces sp. It was first documented in 1971 (PMID: 5140534). Based on a literature review very few articles have been published on Panosialin C. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021559 (Panosialin C)Mrv1652306242105163D 70 70 0 0 0 0 999 V2000 8.7280 -0.5506 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -0.6260 1.8574 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1982 -1.9204 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 0.5669 2.1025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0521 0.8863 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0159 -0.1471 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0330 0.3520 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0308 -0.7668 -0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9898 -0.4426 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1711 0.7690 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1711 0.9640 -2.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7151 2.1733 -2.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6673 2.3158 -3.1388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5887 1.2196 -3.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5780 0.8170 -2.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1558 0.2769 -1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4657 -0.0948 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.3615 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -1.7307 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 -3.0017 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -4.1761 0.9591 S 0 0 2 0 0 6 0 0 0 0 0 0 -4.7392 -4.5003 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -5.4202 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.5543 2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 -0.7985 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 0.4702 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 1.3641 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 1.5921 3.3592 S 0 0 2 0 0 6 0 0 0 0 0 0 -5.4068 1.9791 3.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 0.3742 4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 2.9141 3.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.7899 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.0171 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 0.4790 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 -1.1825 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -0.6135 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -2.5307 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.6122 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.8036 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 1.4812 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 0.4622 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 1.8009 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 1.2385 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.0558 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.4224 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 1.2845 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.5249 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.9932 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -1.7013 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -1.3095 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -0.3418 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.5833 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.6751 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 0.0322 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.1650 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 3.0518 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 2.2703 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 2.6187 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 3.2371 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.5859 -4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.3257 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 1.6414 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 0.0415 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.0948 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.6096 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.0644 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -2.5702 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 -1.1473 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 2.8672 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.7806 0.4220 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 26 32 2 0 0 0 0 32 17 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 18 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 M END 3D MOL for NP0021559 (Panosialin C)RDKit 3D 70 70 0 0 0 0 0 0 0 0999 V2000 8.7280 -0.5506 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -0.6260 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 -1.9204 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 0.5669 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 0.8863 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.1471 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.3520 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.7668 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -0.4426 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 0.7690 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 0.9640 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 2.1733 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 2.3158 -3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.2196 -3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.8170 -2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 0.2769 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.0948 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.3615 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -1.7307 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 -3.0017 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -4.1761 0.9591 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.7392 -4.5003 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -5.4202 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.5543 2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 -0.7985 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 0.4702 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 1.3641 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 1.5921 3.3592 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.4068 1.9791 3.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 0.3742 4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 2.9141 3.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.7899 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.0171 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 0.4790 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 -1.1825 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -0.6135 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -2.5307 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.6122 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.8036 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 1.4812 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 0.4622 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 1.8009 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 1.2385 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.0558 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.4224 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 1.2845 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.5249 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.9932 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -1.7013 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -1.3095 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -0.3418 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.5833 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.6751 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 0.0322 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.1650 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 3.0518 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 2.2703 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 2.6187 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 3.2371 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.5859 -4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.3257 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 1.6414 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 0.0415 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.0948 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.6096 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.0644 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -2.5702 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 -1.1473 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 2.8672 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.7806 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 26 32 2 0 32 17 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 18 66 1 0 24 67 1 0 25 68 1 0 31 69 1 0 32 70 1 0 M END 3D SDF for NP0021559 (Panosialin C)Mrv1652306242105163D 70 70 0 0 0 0 999 V2000 8.7280 -0.5506 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -0.6260 1.8574 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1982 -1.9204 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 0.5669 2.1025 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0521 0.8863 1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0159 -0.1471 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0330 0.3520 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0308 -0.7668 -0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9898 -0.4426 -1.4595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1711 0.7690 -1.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1711 0.9640 -2.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7151 2.1733 -2.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6673 2.3158 -3.1388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5887 1.2196 -3.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5780 0.8170 -2.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1558 0.2769 -1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4657 -0.0948 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.3615 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -1.7307 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 -3.0017 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -4.1761 0.9591 S 0 0 2 0 0 6 0 0 0 0 0 0 -4.7392 -4.5003 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -5.4202 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.5543 2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 -0.7985 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 0.4702 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 1.3641 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 1.5921 3.3592 S 0 0 2 0 0 6 0 0 0 0 0 0 -5.4068 1.9791 3.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 0.3742 4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 2.9141 3.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.7899 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.0171 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 0.4790 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 -1.1825 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -0.6135 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -2.5307 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.6122 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.8036 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 1.4812 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 0.4622 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 1.8009 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 1.2385 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.0558 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.4224 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 1.2845 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.5249 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.9932 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -1.7013 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -1.3095 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -0.3418 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.5833 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.6751 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 0.0322 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.1650 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 3.0518 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 2.2703 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 2.6187 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 3.2371 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.5859 -4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.3257 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 1.6414 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 0.0415 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.0948 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.6096 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.0644 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -2.5702 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 -1.1473 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 2.8672 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.7806 0.4220 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 26 32 2 0 0 0 0 32 17 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 64 1 0 0 0 0 16 65 1 0 0 0 0 18 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > <DATABASE_ID> NP0021559 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[S](=O)(=O)OC1=C([H])C(=C([H])C(O[S](=O)(=O)O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H38O8S2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(29-31(23,24)25)18-22(17-20)30-32(26,27)28/h16-19H,3-15H2,1-2H3,(H,23,24,25)(H,26,27,28) > <INCHI_KEY> UXYUMXXZKYABDN-UHFFFAOYSA-N > <FORMULA> C22H38O8S2 > <MOLECULAR_WEIGHT> 494.66 > <EXACT_MASS> 494.200810532 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 53.26009203698619 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [3-(14-methylpentadecyl)-5-(sulfooxy)phenyl]oxidanesulfonic acid > <ALOGPS_LOGP> 1.27 > <JCHEM_LOGP> 7.4398902756666665 > <ALOGPS_LOGS> -5.84 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> -1.9536150900030753 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.646807526675702 > <JCHEM_POLAR_SURFACE_AREA> 127.2 > <JCHEM_REFRACTIVITY> 124.00719999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.10e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [3-(14-methylpentadecyl)-5-(sulfooxy)phenyl]oxidanesulfonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021559 (Panosialin C)RDKit 3D 70 70 0 0 0 0 0 0 0 0999 V2000 8.7280 -0.5506 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -0.6260 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 -1.9204 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0782 0.5669 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 0.8863 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.1471 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.3520 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.7668 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -0.4426 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 0.7690 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 0.9640 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 2.1733 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 2.3158 -3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.2196 -3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.8170 -2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 0.2769 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.0948 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.3615 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -1.7307 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 -3.0017 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 -4.1761 0.9591 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.7392 -4.5003 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -5.4202 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 -3.5543 2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 -0.7985 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 0.4702 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 1.3641 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 1.5921 3.3592 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.4068 1.9791 3.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 0.3742 4.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 2.9141 3.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.7899 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 -1.0171 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 0.4790 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 -1.1825 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -0.6135 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -2.5307 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -2.6122 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.8036 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 1.4812 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 0.4622 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 1.8009 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 1.2385 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -1.0558 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.4224 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 1.2845 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.5249 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.9932 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -1.7013 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -1.3095 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -0.3418 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.5833 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.6751 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 0.0322 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.1650 -3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 3.0518 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 2.2703 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 2.6187 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 3.2371 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 1.5859 -4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.3257 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 1.6414 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 0.0415 -3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.0948 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.6096 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.0644 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -2.5702 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 -1.1473 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 2.8672 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 1.7806 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 26 32 2 0 32 17 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 18 66 1 0 24 67 1 0 25 68 1 0 31 69 1 0 32 70 1 0 M END PDB for NP0021559 (Panosialin C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 8.728 -0.551 0.574 0.00 0.00 C+0 HETATM 2 C UNK 0 7.931 -0.626 1.857 0.00 0.00 C+0 HETATM 3 C UNK 0 7.198 -1.920 2.042 0.00 0.00 C+0 HETATM 4 C UNK 0 7.078 0.567 2.103 0.00 0.00 C+0 HETATM 5 C UNK 0 6.052 0.886 1.085 0.00 0.00 C+0 HETATM 6 C UNK 0 5.016 -0.147 0.822 0.00 0.00 C+0 HETATM 7 C UNK 0 4.033 0.352 -0.250 0.00 0.00 C+0 HETATM 8 C UNK 0 3.031 -0.767 -0.438 0.00 0.00 C+0 HETATM 9 C UNK 0 1.990 -0.443 -1.460 0.00 0.00 C+0 HETATM 10 C UNK 0 1.171 0.769 -1.136 0.00 0.00 C+0 HETATM 11 C UNK 0 0.171 0.964 -2.254 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.715 2.173 -2.023 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.667 2.316 -3.139 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.589 1.220 -3.491 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.578 0.817 -2.496 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.156 0.277 -1.173 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.466 -0.095 -0.482 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.975 -1.361 -0.646 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.160 -1.731 -0.034 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.682 -3.002 -0.192 0.00 0.00 O+0 HETATM 21 S UNK 0 -6.180 -4.176 0.959 0.00 0.00 S+0 HETATM 22 O UNK 0 -4.739 -4.500 0.685 0.00 0.00 O+0 HETATM 23 O UNK 0 -6.996 -5.420 0.864 0.00 0.00 O+0 HETATM 24 O UNK 0 -6.260 -3.554 2.515 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.840 -0.799 0.758 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.339 0.470 0.929 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.028 1.364 1.712 0.00 0.00 O+0 HETATM 28 S UNK 0 -6.836 1.592 3.359 0.00 0.00 S+0 HETATM 29 O UNK 0 -5.407 1.979 3.629 0.00 0.00 O+0 HETATM 30 O UNK 0 -7.193 0.374 4.162 0.00 0.00 O+0 HETATM 31 O UNK 0 -7.806 2.914 3.807 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.156 0.790 0.299 0.00 0.00 C+0 HETATM 33 H UNK 0 9.732 -1.017 0.693 0.00 0.00 H+0 HETATM 34 H UNK 0 8.892 0.479 0.252 0.00 0.00 H+0 HETATM 35 H UNK 0 8.190 -1.183 -0.166 0.00 0.00 H+0 HETATM 36 H UNK 0 8.725 -0.614 2.672 0.00 0.00 H+0 HETATM 37 H UNK 0 7.183 -2.531 1.097 0.00 0.00 H+0 HETATM 38 H UNK 0 7.723 -2.612 2.771 0.00 0.00 H+0 HETATM 39 H UNK 0 6.184 -1.804 2.491 0.00 0.00 H+0 HETATM 40 H UNK 0 7.738 1.481 2.188 0.00 0.00 H+0 HETATM 41 H UNK 0 6.658 0.462 3.139 0.00 0.00 H+0 HETATM 42 H UNK 0 5.500 1.801 1.458 0.00 0.00 H+0 HETATM 43 H UNK 0 6.534 1.238 0.145 0.00 0.00 H+0 HETATM 44 H UNK 0 5.475 -1.056 0.338 0.00 0.00 H+0 HETATM 45 H UNK 0 4.405 -0.422 1.678 0.00 0.00 H+0 HETATM 46 H UNK 0 3.569 1.285 0.063 0.00 0.00 H+0 HETATM 47 H UNK 0 4.592 0.525 -1.192 0.00 0.00 H+0 HETATM 48 H UNK 0 2.551 -0.993 0.539 0.00 0.00 H+0 HETATM 49 H UNK 0 3.536 -1.701 -0.756 0.00 0.00 H+0 HETATM 50 H UNK 0 1.311 -1.310 -1.540 0.00 0.00 H+0 HETATM 51 H UNK 0 2.481 -0.342 -2.455 0.00 0.00 H+0 HETATM 52 H UNK 0 0.587 0.583 -0.213 0.00 0.00 H+0 HETATM 53 H UNK 0 1.779 1.675 -0.960 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.425 0.032 -2.330 0.00 0.00 H+0 HETATM 55 H UNK 0 0.759 1.165 -3.171 0.00 0.00 H+0 HETATM 56 H UNK 0 0.031 3.052 -2.174 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.067 2.270 -1.020 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.102 2.619 -4.080 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.324 3.237 -2.951 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.122 1.586 -4.449 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.025 0.326 -3.922 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.342 1.641 -2.287 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.261 0.042 -3.005 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.773 1.095 -0.520 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.530 -0.610 -1.215 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.413 -2.064 -1.275 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.181 -2.570 2.433 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.759 -1.147 1.209 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.690 2.867 3.342 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.750 1.781 0.422 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 4 36 CONECT 3 2 37 38 39 CONECT 4 2 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 44 45 CONECT 7 6 8 46 47 CONECT 8 7 9 48 49 CONECT 9 8 10 50 51 CONECT 10 9 11 52 53 CONECT 11 10 12 54 55 CONECT 12 11 13 56 57 CONECT 13 12 14 58 59 CONECT 14 13 15 60 61 CONECT 15 14 16 62 63 CONECT 16 15 17 64 65 CONECT 17 16 18 32 CONECT 18 17 19 66 CONECT 19 18 20 25 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 67 CONECT 25 19 26 68 CONECT 26 25 27 32 CONECT 27 26 28 CONECT 28 27 29 30 31 CONECT 29 28 CONECT 30 28 CONECT 31 28 69 CONECT 32 26 17 70 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 15 CONECT 64 16 CONECT 65 16 CONECT 66 18 CONECT 67 24 CONECT 68 25 CONECT 69 31 CONECT 70 32 MASTER 0 0 0 0 0 0 0 0 70 0 140 0 END SMILES for NP0021559 (Panosialin C)[H]O[S](=O)(=O)OC1=C([H])C(=C([H])C(O[S](=O)(=O)O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021559 (Panosialin C)InChI=1S/C22H38O8S2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(29-31(23,24)25)18-22(17-20)30-32(26,27)28/h16-19H,3-15H2,1-2H3,(H,23,24,25)(H,26,27,28) 3D Structure for NP0021559 (Panosialin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H38O8S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 494.6600 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 494.20081 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [3-(14-methylpentadecyl)-5-(sulfooxy)phenyl]oxidanesulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [3-(14-methylpentadecyl)-5-(sulfooxy)phenyl]oxidanesulfonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCCCCC1=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H38O8S2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(29-31(23,24)25)18-22(17-20)30-32(26,27)28/h16-19H,3-15H2,1-2H3,(H,23,24,25)(H,26,27,28) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UXYUMXXZKYABDN-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012029 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 15110811 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 20507718 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|