Showing NP-Card for Chondroitin 4-sulfate (NP0086628)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 16:26:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 16:26:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086628 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chondroitin 4-sulfate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chondroitin 4-sulfate belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. Chondroitin 4-sulfate is an extremely strong acidic compound (based on its pKa). Adenosine 3',5'-diphosphate and chondroitin 4-sulfate can be biosynthesized from phosphoadenosine phosphosulfate and chondroitin; which is catalyzed by the enzyme carbohydrate sulfotransferase 11. In humans, chondroitin 4-sulfate is involved in the metabolic disorder called the sulfite oxidase deficiency pathway. Chondroitin sulfate A, or chondroitin 4-sulfate, and chondroitin sulfate C, or chondroitin 6-sulfate, have the sulfate esterified in the 4- and 6-positions, respectively. Chondroitin 4-sulfate is a derivative of chondroitin which has a sulfate moiety esterified to the galactosamine moiety of chondroitin. An example structure is given, and this Chondroiton sulfate is a polymer that can contain up to 100 individual sugars. Chondroitin sulfate B (beta heparin; DERMATAN SULFATE) is a misnomer and this compound is not a true chondroitin sulfate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086628 (Chondroitin 4-sulfate)Mrv1652305221920502D 201210 0 0 1 0 999 V2000 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.8670 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1512 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4354 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.8670 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1512 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4354 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.4393 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.4393 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5762 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7235 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0078 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 40.7248 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8618 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0091 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2933 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.5814 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4341 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8657 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1499 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.5814 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8657 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1499 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.7235 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0078 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.7248 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8618 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0091 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5775 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2933 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.7248 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.1525 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0052 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4367 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7210 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.0104 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2946 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8631 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5788 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 38.5814 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0052 -2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 33.5801 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.0065 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 42.1538 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.5262 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.2946 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.8631 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 30.0078 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8769 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7019 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4709 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1209 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3236 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9736 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7551 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4051 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0394 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6894 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.1854 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 4 0 0 0 12 2 1 4 0 0 0 13 3 1 4 0 0 0 14 4 1 4 0 0 0 15 5 1 4 0 0 0 16 6 1 6 0 0 0 17 7 1 1 0 0 0 18 8 1 6 0 0 0 19 9 1 6 0 0 0 20 10 1 1 0 0 0 27 26 1 0 0 0 0 32 26 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 16 1 0 0 0 0 38 17 1 0 0 0 0 39 18 1 0 0 0 0 40 19 1 0 0 0 0 41 20 1 0 0 0 0 42 21 1 0 0 0 0 42 37 1 0 0 0 0 43 22 1 0 0 0 0 43 38 1 0 0 0 0 44 23 1 0 0 0 0 44 39 1 0 0 0 0 45 24 1 0 0 0 0 45 40 1 0 0 0 0 46 25 1 0 0 0 0 46 41 1 0 0 0 0 47 28 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 50 31 1 0 0 0 0 51 27 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 55 50 1 0 0 0 0 51 56 1 6 0 0 0 52 57 1 1 0 0 0 53 58 1 6 0 0 0 54 59 1 6 0 0 0 55 60 1 1 0 0 0 61 21 1 0 0 0 0 62 22 1 0 0 0 0 63 23 1 0 0 0 0 64 24 1 0 0 0 0 65 25 1 0 0 0 0 66 32 1 0 0 0 0 67 33 1 0 0 0 0 68 34 1 0 0 0 0 69 35 1 0 0 0 0 70 36 1 0 0 0 0 71 11 2 0 0 0 0 21 71 1 1 0 0 0 72 12 2 0 0 0 0 22 72 1 6 0 0 0 73 13 2 0 0 0 0 23 73 1 1 0 0 0 74 14 2 0 0 0 0 24 74 1 1 0 0 0 75 15 2 0 0 0 0 25 75 1 6 0 0 0 76 6 1 0 0 0 0 77 7 1 0 0 0 0 78 8 1 0 0 0 0 79 9 1 0 0 0 0 80 10 1 0 0 0 0 81 11 1 0 0 0 0 82 12 1 0 0 0 0 83 13 1 0 0 0 0 84 14 1 0 0 0 0 85 15 1 0 0 0 0 26 86 1 1 0 0 0 27 87 1 6 0 0 0 28 88 1 1 0 0 0 29 89 1 6 0 0 0 30 90 1 6 0 0 0 31 91 1 1 0 0 0 32 92 1 6 0 0 0 33 93 1 6 0 0 0 34 94 1 1 0 0 0 35 95 1 1 0 0 0 36 96 1 6 0 0 0 97 56 2 0 0 0 0 98 56 1 0 0 0 0 99 57 2 0 0 0 0 100 57 1 0 0 0 0 101 58 2 0 0 0 0 102 58 1 0 0 0 0 103 59 2 0 0 0 0 104 59 1 0 0 0 0 105 60 2 0 0 0 0 106 60 1 0 0 0 0 61107 1 6 0 0 0 123 16 1 0 0 0 0 123 61 1 0 0 0 0 124 17 1 0 0 0 0 124 62 1 0 0 0 0 125 18 1 0 0 0 0 125 63 1 0 0 0 0 126 19 1 0 0 0 0 126 64 1 0 0 0 0 127 20 1 0 0 0 0 127 65 1 0 0 0 0 42128 1 1 0 0 0 67128 1 6 0 0 0 43129 1 6 0 0 0 66129 1 1 0 0 0 44130 1 1 0 0 0 69130 1 1 0 0 0 45131 1 1 0 0 0 68131 1 1 0 0 0 46132 1 6 0 0 0 70132 1 6 0 0 0 47133 1 6 0 0 0 63133 1 6 0 0 0 48134 1 1 0 0 0 62134 1 1 0 0 0 49135 1 1 0 0 0 65135 1 1 0 0 0 50136 1 6 0 0 0 64136 1 6 0 0 0 137 51 1 0 0 0 0 137 66 1 0 0 0 0 138 52 1 0 0 0 0 138 67 1 0 0 0 0 139 53 1 0 0 0 0 139 68 1 0 0 0 0 140 54 1 0 0 0 0 140 69 1 0 0 0 0 141 55 1 0 0 0 0 141 70 1 0 0 0 0 37142 1 6 0 0 0 38143 1 1 0 0 0 39144 1 6 0 0 0 40145 1 6 0 0 0 41146 1 1 0 0 0 147108 1 0 0 0 0 147109 2 0 0 0 0 147110 2 0 0 0 0 147142 1 0 0 0 0 148111 1 0 0 0 0 148112 2 0 0 0 0 148113 2 0 0 0 0 148143 1 0 0 0 0 149114 1 0 0 0 0 149115 2 0 0 0 0 149116 2 0 0 0 0 149144 1 0 0 0 0 150117 1 0 0 0 0 150118 2 0 0 0 0 150119 2 0 0 0 0 150145 1 0 0 0 0 151120 1 0 0 0 0 151121 2 0 0 0 0 151122 2 0 0 0 0 151146 1 0 0 0 0 16152 1 1 0 0 0 17153 1 6 0 0 0 18154 1 1 0 0 0 19155 1 1 0 0 0 20156 1 6 0 0 0 21157 1 6 0 0 0 22158 1 1 0 0 0 23159 1 6 0 0 0 24160 1 6 0 0 0 25161 1 1 0 0 0 26162 1 6 0 0 0 27163 1 1 0 0 0 28164 1 6 0 0 0 29165 1 1 0 0 0 30166 1 1 0 0 0 31167 1 6 0 0 0 32168 1 1 0 0 0 33169 1 1 0 0 0 34170 1 6 0 0 0 35171 1 6 0 0 0 36172 1 1 0 0 0 37173 1 1 0 0 0 38174 1 6 0 0 0 39175 1 1 0 0 0 40176 1 1 0 0 0 41177 1 6 0 0 0 42178 1 1 0 0 0 43179 1 6 0 0 0 44180 1 1 0 0 0 45181 1 1 0 0 0 46182 1 6 0 0 0 47183 1 1 0 0 0 48184 1 6 0 0 0 49185 1 6 0 0 0 50186 1 1 0 0 0 51187 1 6 0 0 0 52188 1 6 0 0 0 53189 1 1 0 0 0 54190 1 1 0 0 0 55191 1 6 0 0 0 61192 1 1 0 0 0 62193 1 6 0 0 0 63194 1 1 0 0 0 64195 1 1 0 0 0 65196 1 6 0 0 0 66197 1 6 0 0 0 67198 1 6 0 0 0 68199 1 1 0 0 0 69200 1 1 0 0 0 70201 1 6 0 0 0 M CHG 8 81 -1 82 -1 83 -1 84 -1 85 -1 98 -1 100 -1 102 -1 M CHG 2 104 -1 106 -1 M END 3D MOL for NP0086628 (Chondroitin 4-sulfate)
RDKit 3D
248257 0 0 0 0 0 0 0 0999 V2000
-2.0705 -5.4273 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -6.6964 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -7.8352 -1.0581 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.0850 -6.8996 -0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4919 -8.1958 -0.8057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3202 -8.4834 -1.9941 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1356 -7.7806 -3.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -7.6627 -4.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9016 -6.3419 -4.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2104 -6.5291 -3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -6.5596 -4.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 -6.6701 -2.0515 O 0 0 0 0 0 1 0 0 0 0 0 0
3.0739 -5.9273 -5.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 -5.3636 -5.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8349 -4.4755 -6.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 -3.2448 -6.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2908 -2.1620 -6.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1474 -0.9853 -5.7617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -0.8085 -4.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 0.4811 -4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 -1.6932 -3.7464 O 0 0 0 0 0 1 0 0 0 0 0 0
0.5960 -1.7471 -7.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6675 -2.2971 -7.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -1.5178 -6.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
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118 16 1 0
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150151 1 0
138 5 1 0
5 4 1 0
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2 1 1 0
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16 17 1 0
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110111 1 0
32 33 1 0
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54183 1 6
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95209 1 0
48178 1 6
46177 1 6
41176 1 6
40175 1 6
38174 1 6
101214 1 6
102215 1 0
102216 1 0
103217 1 0
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109219 1 0
32169 1 6
30168 1 1
25167 1 6
24166 1 1
22165 1 1
115224 1 6
116225 1 0
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117227 1 0
118228 1 1
123229 1 0
16160 1 1
14159 1 1
9158 1 1
8157 1 1
6156 1 1
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131237 1 0
132238 1 6
137239 1 0
138240 1 1
140241 1 6
142242 1 1
146243 1 1
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148245 1 6
149246 1 0
150247 1 1
151248 1 0
5155 1 1
1152 1 0
1153 1 0
1154 1 0
126232 1 1
127233 1 0
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125231 1 0
17161 1 1
20162 1 0
20163 1 0
20164 1 0
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113223 1 0
110220 1 1
111221 1 0
33170 1 1
36171 1 0
36172 1 0
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98212 1 1
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52181 1 0
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84202 1 1
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82200 1 1
83201 1 0
65188 1 6
68189 1 0
68190 1 0
68191 1 0
M CHG 8 3 -1 12 -1 21 -1 28 -1 37 -1 44 -1 53 -1 60 -1
M CHG 2 69 -1 145 -1
M END
3D SDF for NP0086628 (Chondroitin 4-sulfate)
Mrv1652305221920502D
201210 0 0 1 0 999 V2000
17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.8670 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7197 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.1512 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4354 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7184 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.8670 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7197 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.1512 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4354 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
41.4393 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
41.4393 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.7235 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2920 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.0078 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.7248 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8618 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.0091 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5775 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.2933 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0039 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38.5814 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4341 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.8657 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.1499 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
38.5814 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4341 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.8657 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.1499 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.7235 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2920 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.0078 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.7248 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8618 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.0091 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.5775 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.2933 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.7248 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.1525 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.4367 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.7210 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
40.0104 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.2946 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.8631 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
38.5814 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.0052 -2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
33.5801 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.0065 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
42.1538 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.5262 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.2946 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.8631 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.0078 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8769 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7019 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4709 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1209 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3236 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9736 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7551 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4051 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0394 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6894 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
39.1854 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 4 0 0 0
12 2 1 4 0 0 0
13 3 1 4 0 0 0
14 4 1 4 0 0 0
15 5 1 4 0 0 0
16 6 1 6 0 0 0
17 7 1 1 0 0 0
18 8 1 6 0 0 0
19 9 1 6 0 0 0
20 10 1 1 0 0 0
27 26 1 0 0 0 0
32 26 1 0 0 0 0
33 28 1 0 0 0 0
34 29 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 16 1 0 0 0 0
38 17 1 0 0 0 0
39 18 1 0 0 0 0
40 19 1 0 0 0 0
41 20 1 0 0 0 0
42 21 1 0 0 0 0
42 37 1 0 0 0 0
43 22 1 0 0 0 0
43 38 1 0 0 0 0
44 23 1 0 0 0 0
44 39 1 0 0 0 0
45 24 1 0 0 0 0
45 40 1 0 0 0 0
46 25 1 0 0 0 0
46 41 1 0 0 0 0
47 28 1 0 0 0 0
48 29 1 0 0 0 0
49 30 1 0 0 0 0
50 31 1 0 0 0 0
51 27 1 0 0 0 0
52 47 1 0 0 0 0
53 48 1 0 0 0 0
54 49 1 0 0 0 0
55 50 1 0 0 0 0
51 56 1 6 0 0 0
52 57 1 1 0 0 0
53 58 1 6 0 0 0
54 59 1 6 0 0 0
55 60 1 1 0 0 0
61 21 1 0 0 0 0
62 22 1 0 0 0 0
63 23 1 0 0 0 0
64 24 1 0 0 0 0
65 25 1 0 0 0 0
66 32 1 0 0 0 0
67 33 1 0 0 0 0
68 34 1 0 0 0 0
69 35 1 0 0 0 0
70 36 1 0 0 0 0
71 11 2 0 0 0 0
21 71 1 1 0 0 0
72 12 2 0 0 0 0
22 72 1 6 0 0 0
73 13 2 0 0 0 0
23 73 1 1 0 0 0
74 14 2 0 0 0 0
24 74 1 1 0 0 0
75 15 2 0 0 0 0
25 75 1 6 0 0 0
76 6 1 0 0 0 0
77 7 1 0 0 0 0
78 8 1 0 0 0 0
79 9 1 0 0 0 0
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26 86 1 1 0 0 0
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31 91 1 1 0 0 0
32 92 1 6 0 0 0
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34 94 1 1 0 0 0
35 95 1 1 0 0 0
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98 56 1 0 0 0 0
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100 57 1 0 0 0 0
101 58 2 0 0 0 0
102 58 1 0 0 0 0
103 59 2 0 0 0 0
104 59 1 0 0 0 0
105 60 2 0 0 0 0
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61107 1 6 0 0 0
123 16 1 0 0 0 0
123 61 1 0 0 0 0
124 17 1 0 0 0 0
124 62 1 0 0 0 0
125 18 1 0 0 0 0
125 63 1 0 0 0 0
126 19 1 0 0 0 0
126 64 1 0 0 0 0
127 20 1 0 0 0 0
127 65 1 0 0 0 0
42128 1 1 0 0 0
67128 1 6 0 0 0
43129 1 6 0 0 0
66129 1 1 0 0 0
44130 1 1 0 0 0
69130 1 1 0 0 0
45131 1 1 0 0 0
68131 1 1 0 0 0
46132 1 6 0 0 0
70132 1 6 0 0 0
47133 1 6 0 0 0
63133 1 6 0 0 0
48134 1 1 0 0 0
62134 1 1 0 0 0
49135 1 1 0 0 0
65135 1 1 0 0 0
50136 1 6 0 0 0
64136 1 6 0 0 0
137 51 1 0 0 0 0
137 66 1 0 0 0 0
138 52 1 0 0 0 0
138 67 1 0 0 0 0
139 53 1 0 0 0 0
139 68 1 0 0 0 0
140 54 1 0 0 0 0
140 69 1 0 0 0 0
141 55 1 0 0 0 0
141 70 1 0 0 0 0
37142 1 6 0 0 0
38143 1 1 0 0 0
39144 1 6 0 0 0
40145 1 6 0 0 0
41146 1 1 0 0 0
147108 1 0 0 0 0
147109 2 0 0 0 0
147110 2 0 0 0 0
147142 1 0 0 0 0
148111 1 0 0 0 0
148112 2 0 0 0 0
148113 2 0 0 0 0
148143 1 0 0 0 0
149114 1 0 0 0 0
149115 2 0 0 0 0
149116 2 0 0 0 0
149144 1 0 0 0 0
150117 1 0 0 0 0
150118 2 0 0 0 0
150119 2 0 0 0 0
150145 1 0 0 0 0
151120 1 0 0 0 0
151121 2 0 0 0 0
151122 2 0 0 0 0
151146 1 0 0 0 0
16152 1 1 0 0 0
17153 1 6 0 0 0
18154 1 1 0 0 0
19155 1 1 0 0 0
20156 1 6 0 0 0
21157 1 6 0 0 0
22158 1 1 0 0 0
23159 1 6 0 0 0
24160 1 6 0 0 0
25161 1 1 0 0 0
26162 1 6 0 0 0
27163 1 1 0 0 0
28164 1 6 0 0 0
29165 1 1 0 0 0
30166 1 1 0 0 0
31167 1 6 0 0 0
32168 1 1 0 0 0
33169 1 1 0 0 0
34170 1 6 0 0 0
35171 1 6 0 0 0
36172 1 1 0 0 0
37173 1 1 0 0 0
38174 1 6 0 0 0
39175 1 1 0 0 0
40176 1 1 0 0 0
41177 1 6 0 0 0
42178 1 1 0 0 0
43179 1 6 0 0 0
44180 1 1 0 0 0
45181 1 1 0 0 0
46182 1 6 0 0 0
47183 1 1 0 0 0
48184 1 6 0 0 0
49185 1 6 0 0 0
50186 1 1 0 0 0
51187 1 6 0 0 0
52188 1 6 0 0 0
53189 1 1 0 0 0
54190 1 1 0 0 0
55191 1 6 0 0 0
61192 1 1 0 0 0
62193 1 6 0 0 0
63194 1 1 0 0 0
64195 1 1 0 0 0
65196 1 6 0 0 0
66197 1 6 0 0 0
67198 1 6 0 0 0
68199 1 1 0 0 0
69200 1 1 0 0 0
70201 1 6 0 0 0
M CHG 8 81 -1 82 -1 83 -1 84 -1 85 -1 98 -1 100 -1 102 -1
M CHG 2 104 -1 106 -1
M END
> <DATABASE_ID>
NP0086628
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]6([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]8([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]9([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]%10([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]%10([H])O)[C@@]9([H])N=C(C)[O-])[C@]([H])(O)[C@@]8([H])O)[C@@]7([H])N=C(C)[O-])[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])N=C(C)[O-])[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)[O-])[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C70H107N5O71S5/c1-11(81)71-21-42(37(142-147(108,109)110)16(6-76)123-61(21)107)128-67-33(93)28(88)47(52(138-67)57(99)100)133-63-23(73-13(3)83)44(39(18(8-78)125-63)144-149(114,115)116)130-69-35(95)30(90)49(54(140-69)59(103)104)135-65-25(75-15(5)85)46(41(20(10-80)127-65)146-151(120,121)122)132-70-36(96)31(91)50(55(141-70)60(105)106)136-64-24(74-14(4)84)45(40(19(9-79)126-64)145-150(117,118)119)131-68-34(94)29(89)48(53(139-68)58(101)102)134-62-22(72-12(2)82)43(38(17(7-77)124-62)143-148(111,112)113)129-66-32(92)26(86)27(87)51(137-66)56(97)98/h16-55,61-70,76-80,86-96,107H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)/p-10/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-/m1/s1
> <INCHI_KEY>
PNOCSDIJELBTOO-BHQNPOKRSA-D
> <FORMULA>
C70H97N5O71S5
> <MOLECULAR_WEIGHT>
2304.835
> <EXACT_MASS>
2303.273689741
> <JCHEM_ACCEPTOR_COUNT>
71
> <JCHEM_ATOM_COUNT>
248
> <JCHEM_AVERAGE_POLARIZABILITY>
202.69318672873635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
-10
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
-0.66
> <JCHEM_LOGP>
-14.335913832333336
> <ALOGPS_LOGS>
-1.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12
> <JCHEM_PKA>
-2.229890570831297
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.627833531848384
> <JCHEM_POLAR_SURFACE_AREA>
1215.030000000001
> <JCHEM_REFRACTIVITY>
541.9910999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.69e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086628 (Chondroitin 4-sulfate)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 32.008 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 73.352 3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 36.009 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 61.349 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 48.012 6.160 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 25.340 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 70.685 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 38.677 3.850 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 60.016 3.850 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 49.346 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 30.675 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 72.019 4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 37.343 -3.080 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 61.349 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 48.012 4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.674 1.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 70.685 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 38.677 2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 60.016 2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 49.346 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 29.341 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 70.685 2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 38.677 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 60.016 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 49.346 2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 77.353 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 77.353 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 34.676 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 66.684 -0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 45.345 -0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 56.015 1.540 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 76.020 2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 33.342 2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 65.350 -0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 44.011 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 54.681 2.310 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 28.007 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 72.019 -0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 40.010 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 61.349 1.540 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 50.680 -0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 29.341 1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 72.019 1.540 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 40.010 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 61.349 -0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 50.680 1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 34.676 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 66.684 1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 45.345 1.540 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 56.015 -0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 76.020 -0.770 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.342 -0.770 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 65.350 2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 44.011 2.310 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 54.681 -0.770 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 76.020 -2.310 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 33.342 -2.310 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 65.350 3.850 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 44.011 3.850 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 54.681 -2.310 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 28.007 -0.770 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 69.351 1.540 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.343 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 58.682 -0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 48.012 1.540 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 74.686 1.540 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 32.008 1.540 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 64.017 -0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 42.678 -0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 53.347 1.540 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 30.675 -0.770 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 70.685 3.850 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 38.677 -2.310 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 60.016 -2.310 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 49.346 3.850 0.000 0.00 0.00 N+0 HETATM 76 O UNK 0 24.006 1.540 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 69.351 -3.080 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 37.343 4.620 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 58.682 4.620 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 48.012 -3.080 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 29.341 -3.080 0.000 0.00 0.00 O-1 HETATM 82 O UNK 0 72.019 6.160 0.000 0.00 0.00 O-1 HETATM 83 O UNK 0 37.343 -4.620 0.000 0.00 0.00 O-1 HETATM 84 O UNK 0 62.683 -2.310 0.000 0.00 0.00 O-1 HETATM 85 O UNK 0 46.679 3.850 0.000 0.00 0.00 O-1 HETATM 86 O UNK 0 78.687 2.310 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 78.687 -0.770 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 36.009 2.310 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 68.018 -0.770 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 46.679 -0.770 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 57.348 2.310 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 76.020 3.850 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 33.342 3.850 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 65.350 -2.310 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 44.011 -2.310 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 54.681 3.850 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 74.686 -3.080 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 77.353 -3.080 0.000 0.00 0.00 O-1 HETATM 99 O UNK 0 32.716 -3.717 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 34.676 -3.080 0.000 0.00 0.00 O-1 HETATM 101 O UNK 0 64.017 4.620 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 66.684 4.620 0.000 0.00 0.00 O-1 HETATM 103 O UNK 0 42.678 4.620 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 45.345 4.620 0.000 0.00 0.00 O-1 HETATM 105 O UNK 0 56.015 -3.080 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 53.347 -3.080 0.000 0.00 0.00 O-1 HETATM 107 O UNK 0 28.007 -2.310 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 25.904 3.286 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 27.444 5.954 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 25.340 5.390 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 71.812 -2.310 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 74.892 -2.310 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 73.352 -3.850 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 39.804 3.850 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 42.884 3.850 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 41.344 5.390 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 61.143 3.850 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 64.223 3.850 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 62.683 5.390 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 50.473 -2.310 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 53.553 -2.310 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 52.013 -3.850 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 26.674 0.000 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 69.351 -0.000 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 37.343 1.540 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 58.682 1.540 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 48.012 -0.000 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 30.675 2.310 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 73.352 2.310 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 41.344 -0.770 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 62.683 -0.770 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 52.013 2.310 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 36.009 -0.770 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 68.018 2.310 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 46.679 2.310 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 57.348 -0.770 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 74.686 -0.000 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 32.008 0.000 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 64.017 1.540 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 42.678 1.540 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 53.347 -0.000 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 28.007 3.850 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 73.352 -0.770 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 41.344 2.310 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 62.683 2.310 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 52.013 -0.770 0.000 0.00 0.00 O+0 HETATM 147 S UNK 0 26.674 4.620 0.000 0.00 0.00 S+0 HETATM 148 S UNK 0 73.352 -2.310 0.000 0.00 0.00 S+0 HETATM 149 S UNK 0 41.344 3.850 0.000 0.00 0.00 S+0 HETATM 150 S UNK 0 62.683 3.850 0.000 0.00 0.00 S+0 HETATM 151 S UNK 0 52.013 -2.310 0.000 0.00 0.00 S+0 HETATM 152 H UNK 0 26.674 3.080 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 72.019 -1.540 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 40.010 3.080 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 61.349 3.080 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 50.680 -1.540 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 30.675 0.770 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 72.019 3.080 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 40.010 -1.540 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 61.349 -1.540 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 50.680 3.080 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 78.687 0.770 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 77.353 -1.540 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 34.676 3.080 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 66.684 -1.540 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 45.345 -1.540 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 56.015 3.080 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 74.686 3.080 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 32.008 3.080 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 64.017 -1.540 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 42.678 -1.540 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 53.347 3.080 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 29.341 3.080 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 73.352 0.770 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 41.344 0.770 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 62.683 0.770 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 52.013 0.770 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 28.007 0.770 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 70.685 0.770 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 38.677 0.770 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 60.016 0.770 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 49.346 0.770 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 34.676 -1.540 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 66.684 3.080 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 45.345 3.080 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 56.015 -1.540 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 76.020 0.770 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 32.008 -1.540 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 64.017 3.080 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 42.678 3.080 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 53.347 -1.540 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 29.341 -1.540 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 69.351 3.080 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 37.343 -1.540 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 58.682 -1.540 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 48.012 3.080 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 73.146 1.540 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 33.342 0.770 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 65.350 0.770 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 44.011 0.770 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 54.681 0.770 0.000 0.00 0.00 H+0 CONECT 1 11 CONECT 2 12 CONECT 3 13 CONECT 4 14 CONECT 5 15 CONECT 6 16 76 CONECT 7 17 77 CONECT 8 18 78 CONECT 9 19 79 CONECT 10 20 80 CONECT 11 1 71 81 CONECT 12 2 72 82 CONECT 13 3 73 83 CONECT 14 4 74 84 CONECT 15 5 75 85 CONECT 16 6 37 123 152 CONECT 17 7 38 124 153 CONECT 18 8 39 125 154 CONECT 19 9 40 126 155 CONECT 20 10 41 127 156 CONECT 21 42 61 71 157 CONECT 22 43 62 72 158 CONECT 23 44 63 73 159 CONECT 24 45 64 74 160 CONECT 25 46 65 75 161 CONECT 26 27 32 86 162 CONECT 27 26 51 87 163 CONECT 28 33 47 88 164 CONECT 29 34 48 89 165 CONECT 30 35 49 90 166 CONECT 31 36 50 91 167 CONECT 32 26 66 92 168 CONECT 33 28 67 93 169 CONECT 34 29 68 94 170 CONECT 35 30 69 95 171 CONECT 36 31 70 96 172 CONECT 37 16 42 142 173 CONECT 38 17 43 143 174 CONECT 39 18 44 144 175 CONECT 40 19 45 145 176 CONECT 41 20 46 146 177 CONECT 42 21 37 128 178 CONECT 43 22 38 129 179 CONECT 44 23 39 130 180 CONECT 45 24 40 131 181 CONECT 46 25 41 132 182 CONECT 47 28 52 133 183 CONECT 48 29 53 134 184 CONECT 49 30 54 135 185 CONECT 50 31 55 136 186 CONECT 51 27 56 137 187 CONECT 52 47 57 138 188 CONECT 53 48 58 139 189 CONECT 54 49 59 140 190 CONECT 55 50 60 141 191 CONECT 56 51 97 98 CONECT 57 52 99 100 CONECT 58 53 101 102 CONECT 59 54 103 104 CONECT 60 55 105 106 CONECT 61 21 107 123 192 CONECT 62 22 124 134 193 CONECT 63 23 125 133 194 CONECT 64 24 126 136 195 CONECT 65 25 127 135 196 CONECT 66 32 129 137 197 CONECT 67 33 128 138 198 CONECT 68 34 131 139 199 CONECT 69 35 130 140 200 CONECT 70 36 132 141 201 CONECT 71 11 21 CONECT 72 12 22 CONECT 73 13 23 CONECT 74 14 24 CONECT 75 15 25 CONECT 76 6 CONECT 77 7 CONECT 78 8 CONECT 79 9 CONECT 80 10 CONECT 81 11 CONECT 82 12 CONECT 83 13 CONECT 84 14 CONECT 85 15 CONECT 86 26 CONECT 87 27 CONECT 88 28 CONECT 89 29 CONECT 90 30 CONECT 91 31 CONECT 92 32 CONECT 93 33 CONECT 94 34 CONECT 95 35 CONECT 96 36 CONECT 97 56 CONECT 98 56 CONECT 99 57 CONECT 100 57 CONECT 101 58 CONECT 102 58 CONECT 103 59 CONECT 104 59 CONECT 105 60 CONECT 106 60 CONECT 107 61 CONECT 108 147 CONECT 109 147 CONECT 110 147 CONECT 111 148 CONECT 112 148 CONECT 113 148 CONECT 114 149 CONECT 115 149 CONECT 116 149 CONECT 117 150 CONECT 118 150 CONECT 119 150 CONECT 120 151 CONECT 121 151 CONECT 122 151 CONECT 123 16 61 CONECT 124 17 62 CONECT 125 18 63 CONECT 126 19 64 CONECT 127 20 65 CONECT 128 42 67 CONECT 129 43 66 CONECT 130 44 69 CONECT 131 45 68 CONECT 132 46 70 CONECT 133 47 63 CONECT 134 48 62 CONECT 135 49 65 CONECT 136 50 64 CONECT 137 51 66 CONECT 138 52 67 CONECT 139 53 68 CONECT 140 54 69 CONECT 141 55 70 CONECT 142 37 147 CONECT 143 38 148 CONECT 144 39 149 CONECT 145 40 150 CONECT 146 41 151 CONECT 147 108 109 110 142 CONECT 148 111 112 113 143 CONECT 149 114 115 116 144 CONECT 150 117 118 119 145 CONECT 151 120 121 122 146 CONECT 152 16 CONECT 153 17 CONECT 154 18 CONECT 155 19 CONECT 156 20 CONECT 157 21 CONECT 158 22 CONECT 159 23 CONECT 160 24 CONECT 161 25 CONECT 162 26 CONECT 163 27 CONECT 164 28 CONECT 165 29 CONECT 166 30 CONECT 167 31 CONECT 168 32 CONECT 169 33 CONECT 170 34 CONECT 171 35 CONECT 172 36 CONECT 173 37 CONECT 174 38 CONECT 175 39 CONECT 176 40 CONECT 177 41 CONECT 178 42 CONECT 179 43 CONECT 180 44 CONECT 181 45 CONECT 182 46 CONECT 183 47 CONECT 184 48 CONECT 185 49 CONECT 186 50 CONECT 187 51 CONECT 188 52 CONECT 189 53 CONECT 190 54 CONECT 191 55 CONECT 192 61 CONECT 193 62 CONECT 194 63 CONECT 195 64 CONECT 196 65 CONECT 197 66 CONECT 198 67 CONECT 199 68 CONECT 200 69 CONECT 201 70 MASTER 0 0 0 0 0 0 0 0 201 0 420 0 END SMILES for NP0086628 (Chondroitin 4-sulfate)[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]6([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]8([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]9([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]%10([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]%10([H])O)[C@@]9([H])N=C(C)[O-])[C@]([H])(O)[C@@]8([H])O)[C@@]7([H])N=C(C)[O-])[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])N=C(C)[O-])[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)[O-])[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)[O-] INCHI for NP0086628 (Chondroitin 4-sulfate)InChI=1S/C70H107N5O71S5/c1-11(81)71-21-42(37(142-147(108,109)110)16(6-76)123-61(21)107)128-67-33(93)28(88)47(52(138-67)57(99)100)133-63-23(73-13(3)83)44(39(18(8-78)125-63)144-149(114,115)116)130-69-35(95)30(90)49(54(140-69)59(103)104)135-65-25(75-15(5)85)46(41(20(10-80)127-65)146-151(120,121)122)132-70-36(96)31(91)50(55(141-70)60(105)106)136-64-24(74-14(4)84)45(40(19(9-79)126-64)145-150(117,118)119)131-68-34(94)29(89)48(53(139-68)58(101)102)134-62-22(72-12(2)82)43(38(17(7-77)124-62)143-148(111,112)113)129-66-32(92)26(86)27(87)51(137-66)56(97)98/h16-55,61-70,76-80,86-96,107H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)/p-10/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-/m1/s1 3D Structure for NP0086628 (Chondroitin 4-sulfate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H97N5O71S5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2304.8350 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2303.27369 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]-5-(sulfooxy)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]4([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]6([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]8([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]9([H])O[C@]([H])(CO)[C@]([H])(OS(O)(=O)=O)[C@]([H])(O[C@]%10([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]%10([H])O)[C@@]9([H])N=C(C)[O-])[C@]([H])(O)[C@@]8([H])O)[C@@]7([H])N=C(C)[O-])[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])N=C(C)[O-])[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)[O-])[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)[O-] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H107N5O71S5/c1-11(81)71-21-42(37(142-147(108,109)110)16(6-76)123-61(21)107)128-67-33(93)28(88)47(52(138-67)57(99)100)133-63-23(73-13(3)83)44(39(18(8-78)125-63)144-149(114,115)116)130-69-35(95)30(90)49(54(140-69)59(103)104)135-65-25(75-15(5)85)46(41(20(10-80)127-65)146-151(120,121)122)132-70-36(96)31(91)50(55(141-70)60(105)106)136-64-24(74-14(4)84)45(40(19(9-79)126-64)145-150(117,118)119)131-68-34(94)29(89)48(53(139-68)58(101)102)134-62-22(72-12(2)82)43(38(17(7-77)124-62)143-148(111,112)113)129-66-32(92)26(86)27(87)51(137-66)56(97)98/h16-55,61-70,76-80,86-96,107H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)/p-10/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNOCSDIJELBTOO-BHQNPOKRSA-D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharide sulfates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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 | FDB022163 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53477710 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
