Showing NP-Card for (+)-(6S,8S,7'S*)-discorhabdin K (NP0035560)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:58:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035560 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(6S,8S,7'S*)-discorhabdin K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(6S,8S,7'S*)-discorhabdin K is found in Latrunculia species. It was first documented in 2010 (Grkovic, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)Mrv1652306202120583D 61 67 0 0 0 0 999 V2000 0.3667 -3.3162 -4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.4554 -3.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.5240 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.9341 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -1.4791 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0040 -0.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.5991 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.5034 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.8533 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 3.4932 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 3.3615 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 2.4861 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 3.0077 3.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 1.3413 3.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0439 0.7349 2.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6599 0.9684 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5004 0.2792 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.0951 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.5364 4.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.4849 4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.6598 5.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.7745 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.2970 4.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.4394 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.9857 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.5482 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.0023 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 0.1819 0.3659 N 0 3 0 0 0 4 0 0 0 0 0 0 2.8139 0.1147 -0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6042 -0.9307 0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2814 -2.4283 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -3.3029 -3.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6363 -2.5418 -3.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8700 -3.4278 -3.7068 N 0 3 0 0 0 4 0 0 0 0 0 0 -3.3697 -2.1151 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.6356 -5.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -2.3138 -5.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -3.0437 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.3477 -4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -3.1943 -5.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.3314 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 1.3000 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 4.4345 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.3916 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.3325 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 1.2167 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 0.4837 5.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.5538 5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.8636 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.3657 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 1.1238 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.1079 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.7013 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.9204 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -4.0970 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -3.8130 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -1.6445 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -3.0164 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -3.5130 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -4.3682 -4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.9733 -6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 0 0 0 16 7 1 6 0 0 0 7 8 2 0 0 0 0 22 20 1 0 0 0 0 27 17 1 0 0 0 0 16 12 1 0 0 0 0 18 20 1 0 0 0 0 12 11 2 0 0 0 0 18 17 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 27 28 2 0 0 0 0 14 13 1 0 0 0 0 25 30 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 30 29 1 0 0 0 0 28 50 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 18 19 1 0 0 0 0 35 37 1 0 0 0 0 17 16 1 0 0 0 0 35 36 2 0 0 0 0 16 15 1 0 0 0 0 33 32 1 0 0 0 0 15 14 1 0 0 0 0 32 31 1 0 0 0 0 26 22 2 0 0 0 0 2 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 14 19 1 0 0 0 0 31 5 2 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 3 2 1 0 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 2 1 1 0 0 0 0 7 6 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 14 44 1 1 0 0 0 19 47 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 8 42 1 0 0 0 0 11 43 1 0 0 0 0 33 57 1 1 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 37 61 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 3 41 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 M CHG 2 28 1 34 1 M END 3D MOL for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)RDKit 3D 61 67 0 0 0 0 0 0 0 0999 V2000 0.3667 -3.3162 -4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.4554 -3.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.5240 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.9341 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -1.4791 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0040 -0.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.5991 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.5034 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.8533 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 3.4932 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 3.3615 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 2.4861 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 3.0077 3.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 1.3413 3.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0439 0.7349 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.9684 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5004 0.2792 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.0951 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.5364 4.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.4849 4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.6598 5.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.7745 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.2970 4.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.4394 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.9857 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.5482 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.0023 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 0.1819 0.3659 N 0 0 0 0 0 4 0 0 0 0 0 0 2.8139 0.1147 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.9307 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -2.4283 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -3.3029 -3.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -2.5418 -3.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8700 -3.4278 -3.7068 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.3697 -2.1151 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.6356 -5.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -2.3138 -5.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -3.0437 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.3477 -4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -3.1943 -5.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.3314 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 1.3000 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 4.4345 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.3916 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.3325 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 1.2167 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 0.4837 5.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.5538 5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.8636 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.3657 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 1.1238 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.1079 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.7013 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.9204 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -4.0970 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -3.8130 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -1.6445 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -3.0164 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -3.5130 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -4.3682 -4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.9733 -6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 16 7 1 6 7 8 2 0 22 20 1 0 27 17 1 0 16 12 1 0 18 20 1 0 12 11 2 0 18 17 2 0 8 9 1 0 9 11 1 0 27 28 2 0 14 13 1 0 25 30 1 0 9 10 2 0 12 13 1 0 30 29 1 0 28 50 1 0 29 28 1 0 25 26 1 0 33 34 1 0 33 35 1 0 18 19 1 0 35 37 1 0 17 16 1 0 35 36 2 0 16 15 1 0 33 32 1 0 15 14 1 0 32 31 1 0 26 22 2 0 2 31 1 0 22 23 1 0 23 24 1 0 24 25 2 0 14 19 1 0 31 5 2 0 5 4 1 0 4 3 2 0 3 2 1 0 5 6 1 0 20 21 2 0 2 1 1 0 7 6 1 0 15 45 1 0 15 46 1 0 14 44 1 1 19 47 1 0 30 53 1 0 30 54 1 0 29 51 1 0 29 52 1 0 23 48 1 0 24 49 1 0 8 42 1 0 11 43 1 0 33 57 1 1 34 58 1 0 34 59 1 0 34 60 1 0 37 61 1 0 32 55 1 0 32 56 1 0 3 41 1 0 1 38 1 0 1 39 1 0 1 40 1 0 M CHG 2 28 1 34 1 M END 3D SDF for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)Mrv1652306202120583D 61 67 0 0 0 0 999 V2000 0.3667 -3.3162 -4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.4554 -3.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.5240 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.9341 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -1.4791 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0040 -0.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.5991 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.5034 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.8533 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 3.4932 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 3.3615 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 2.4861 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 3.0077 3.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 1.3413 3.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0439 0.7349 2.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6599 0.9684 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5004 0.2792 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.0951 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.5364 4.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.4849 4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.6598 5.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.7745 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.2970 4.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.4394 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.9857 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.5482 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.0023 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 0.1819 0.3659 N 0 3 0 0 0 4 0 0 0 0 0 0 2.8139 0.1147 -0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6042 -0.9307 0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2814 -2.4283 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -3.3029 -3.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6363 -2.5418 -3.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8700 -3.4278 -3.7068 N 0 3 0 0 0 4 0 0 0 0 0 0 -3.3697 -2.1151 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.6356 -5.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -2.3138 -5.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -3.0437 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.3477 -4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -3.1943 -5.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.3314 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 1.3000 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 4.4345 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.3916 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.3325 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 1.2167 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 0.4837 5.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.5538 5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.8636 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.3657 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 1.1238 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.1079 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.7013 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.9204 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -4.0970 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -3.8130 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -1.6445 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -3.0164 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -3.5130 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -4.3682 -4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.9733 -6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 0 0 0 16 7 1 6 0 0 0 7 8 2 0 0 0 0 22 20 1 0 0 0 0 27 17 1 0 0 0 0 16 12 1 0 0 0 0 18 20 1 0 0 0 0 12 11 2 0 0 0 0 18 17 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 27 28 2 0 0 0 0 14 13 1 0 0 0 0 25 30 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 30 29 1 0 0 0 0 28 50 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 18 19 1 0 0 0 0 35 37 1 0 0 0 0 17 16 1 0 0 0 0 35 36 2 0 0 0 0 16 15 1 0 0 0 0 33 32 1 0 0 0 0 15 14 1 0 0 0 0 32 31 1 0 0 0 0 26 22 2 0 0 0 0 2 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 14 19 1 0 0 0 0 31 5 2 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 3 2 1 0 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 2 1 1 0 0 0 0 7 6 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 14 44 1 1 0 0 0 19 47 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 8 42 1 0 0 0 0 11 43 1 0 0 0 0 33 57 1 1 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 37 61 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 3 41 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 M CHG 2 28 1 34 1 M END > <DATABASE_ID> NP0035560 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C1=C(SC2=C([H])C(=O)C([H])=C3S[C@]4([H])N([H])C5=C(C6=[N+]([H])C([H])([H])C([H])([H])C7=C([H])N([H])C(=C67)C5=O)[C@]23C4([H])[H])N=C([H])N1C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H22N6O4S2/c1-31-9-29-23(13(31)6-12(26)24(34)35)37-15-5-11(32)4-14-25(15)7-16(36-14)30-21-18(25)19-17-10(2-3-27-19)8-28-20(17)22(21)33/h4-5,8-9,12,16,28,30H,2-3,6-7,26H2,1H3,(H,34,35)/p+2/t12-,16-,25-/m0/s1 > <INCHI_KEY> IDKHPZRITBPAFQ-XLCLBUIJSA-P > <FORMULA> C25H24N6O4S2 > <MOLECULAR_WEIGHT> 536.62 > <EXACT_MASS> 536.128948465 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 54.406254043905406 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 2 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,10S)-4-({5-[(2S)-2-azaniumyl-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium > <ALOGPS_LOGP> 0.80 > <JCHEM_LOGP> -2.8992671578010993 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.284433405304792 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.6049826878203444 > <JCHEM_PKA_STRONGEST_BASIC> 9.215882031586277 > <JCHEM_POLAR_SURFACE_AREA> 158.69 > <JCHEM_REFRACTIVITY> 168.66610000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.61e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,10S)-4-({5-[(2S)-2-ammonio-2-carboxyethyl]-1-methylimidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)RDKit 3D 61 67 0 0 0 0 0 0 0 0999 V2000 0.3667 -3.3162 -4.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.4554 -3.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.5240 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.9341 -1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -1.4791 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0040 -0.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.5991 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.5034 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.8533 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 3.4932 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 3.3615 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 2.4861 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 3.0077 3.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 1.3413 3.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0439 0.7349 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.9684 1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5004 0.2792 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.0951 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.5364 4.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.4849 4.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.6598 5.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -0.7745 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.2970 4.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.4394 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.9857 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -0.5482 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.0023 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 0.1819 0.3659 N 0 0 0 0 0 4 0 0 0 0 0 0 2.8139 0.1147 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.9307 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -2.4283 -2.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -3.3029 -3.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -2.5418 -3.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8700 -3.4278 -3.7068 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.3697 -2.1151 -5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.6356 -5.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -2.3138 -5.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -3.0437 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.3477 -4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -3.1943 -5.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.3314 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 1.3000 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 4.4345 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.3916 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -0.3325 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 1.2167 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 0.4837 5.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.5538 5.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.8636 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.3657 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 1.1238 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.1079 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.7013 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -1.9204 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -4.0970 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -3.8130 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -1.6445 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -3.0164 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -3.5130 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -4.3682 -4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.9733 -6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 27 26 1 0 16 7 1 6 7 8 2 0 22 20 1 0 27 17 1 0 16 12 1 0 18 20 1 0 12 11 2 0 18 17 2 0 8 9 1 0 9 11 1 0 27 28 2 0 14 13 1 0 25 30 1 0 9 10 2 0 12 13 1 0 30 29 1 0 28 50 1 0 29 28 1 0 25 26 1 0 33 34 1 0 33 35 1 0 18 19 1 0 35 37 1 0 17 16 1 0 35 36 2 0 16 15 1 0 33 32 1 0 15 14 1 0 32 31 1 0 26 22 2 0 2 31 1 0 22 23 1 0 23 24 1 0 24 25 2 0 14 19 1 0 31 5 2 0 5 4 1 0 4 3 2 0 3 2 1 0 5 6 1 0 20 21 2 0 2 1 1 0 7 6 1 0 15 45 1 0 15 46 1 0 14 44 1 1 19 47 1 0 30 53 1 0 30 54 1 0 29 51 1 0 29 52 1 0 23 48 1 0 24 49 1 0 8 42 1 0 11 43 1 0 33 57 1 1 34 58 1 0 34 59 1 0 34 60 1 0 37 61 1 0 32 55 1 0 32 56 1 0 3 41 1 0 1 38 1 0 1 39 1 0 1 40 1 0 M CHG 2 28 1 34 1 M END PDB for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.367 -3.316 -4.500 0.00 0.00 C+0 HETATM 2 N UNK 0 -0.056 -2.455 -3.417 0.00 0.00 N+0 HETATM 3 C UNK 0 0.748 -1.524 -2.819 0.00 0.00 C+0 HETATM 4 N UNK 0 0.145 -0.934 -1.809 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.115 -1.479 -1.783 0.00 0.00 C+0 HETATM 6 S UNK 0 -2.315 -1.004 -0.598 0.00 0.00 S+0 HETATM 7 C UNK 0 -1.740 0.599 -0.159 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.449 1.503 -1.116 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.936 2.853 -0.783 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.309 3.493 -1.611 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.190 3.361 0.575 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.550 2.486 1.518 0.00 0.00 C+0 HETATM 13 S UNK 0 -2.193 3.008 3.060 0.00 0.00 S+0 HETATM 14 C UNK 0 -2.882 1.341 3.406 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.044 0.735 2.015 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.660 0.968 1.327 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.500 0.279 2.126 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.719 0.095 3.467 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.891 0.536 4.068 0.00 0.00 N+0 HETATM 20 C UNK 0 0.314 -0.485 4.441 0.00 0.00 C+0 HETATM 21 O UNK 0 0.047 -0.660 5.622 0.00 0.00 O+0 HETATM 22 C UNK 0 1.569 -0.775 3.833 0.00 0.00 C+0 HETATM 23 N UNK 0 2.709 -1.297 4.386 0.00 0.00 N+0 HETATM 24 C UNK 0 3.660 -1.439 3.391 0.00 0.00 C+0 HETATM 25 C UNK 0 3.113 -0.986 2.211 0.00 0.00 C+0 HETATM 26 C UNK 0 1.811 -0.548 2.513 0.00 0.00 C+0 HETATM 27 C UNK 0 0.881 -0.002 1.558 0.00 0.00 C+0 HETATM 28 N UNK 0 1.346 0.182 0.366 0.00 0.00 N+1 HETATM 29 C UNK 0 2.814 0.115 -0.008 0.00 0.00 C+0 HETATM 30 C UNK 0 3.604 -0.931 0.810 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.281 -2.428 -2.780 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.448 -3.303 -3.150 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.636 -2.542 -3.765 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.870 -3.428 -3.707 0.00 0.00 N+1 HETATM 35 C UNK 0 -3.370 -2.115 -5.214 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.348 -1.636 -5.665 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.463 -2.314 -5.991 0.00 0.00 O+0 HETATM 38 H UNK 0 1.379 -3.044 -4.811 0.00 0.00 H+0 HETATM 39 H UNK 0 0.356 -4.348 -4.139 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.319 -3.194 -5.340 0.00 0.00 H+0 HETATM 41 H UNK 0 1.759 -1.331 -3.160 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.504 1.300 -2.182 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.135 4.434 0.724 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.818 1.392 3.969 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.292 -0.333 2.090 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.866 1.217 1.466 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.909 0.484 5.092 0.00 0.00 H+0 HETATM 48 H UNK 0 2.824 -1.554 5.363 0.00 0.00 H+0 HETATM 49 H UNK 0 4.630 -1.864 3.626 0.00 0.00 H+0 HETATM 50 H UNK 0 0.731 0.366 -0.432 0.00 0.00 H+0 HETATM 51 H UNK 0 3.206 1.124 0.158 0.00 0.00 H+0 HETATM 52 H UNK 0 2.870 -0.108 -1.077 0.00 0.00 H+0 HETATM 53 H UNK 0 4.675 -0.701 0.772 0.00 0.00 H+0 HETATM 54 H UNK 0 3.465 -1.920 0.356 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.128 -4.097 -3.836 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.777 -3.813 -2.235 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.905 -1.645 -3.199 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.585 -3.016 -4.333 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.276 -3.513 -2.767 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.697 -4.368 -4.087 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.217 -1.973 -6.889 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 31 3 1 CONECT 3 4 2 41 CONECT 4 5 3 CONECT 5 31 4 6 CONECT 6 5 7 CONECT 7 16 8 6 CONECT 8 7 9 42 CONECT 9 8 11 10 CONECT 10 9 CONECT 11 12 9 43 CONECT 12 16 11 13 CONECT 13 14 12 CONECT 14 13 15 19 44 CONECT 15 16 14 45 46 CONECT 16 7 12 17 15 CONECT 17 27 18 16 CONECT 18 20 17 19 CONECT 19 18 14 47 CONECT 20 22 18 21 CONECT 21 20 CONECT 22 20 26 23 CONECT 23 22 24 48 CONECT 24 23 25 49 CONECT 25 30 26 24 CONECT 26 27 25 22 CONECT 27 26 17 28 CONECT 28 27 50 29 CONECT 29 30 28 51 52 CONECT 30 25 29 53 54 CONECT 31 32 2 5 CONECT 32 33 31 55 56 CONECT 33 34 35 32 57 CONECT 34 33 58 59 60 CONECT 35 33 37 36 CONECT 36 35 CONECT 37 35 61 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 8 CONECT 43 11 CONECT 44 14 CONECT 45 15 CONECT 46 15 CONECT 47 19 CONECT 48 23 CONECT 49 24 CONECT 50 28 CONECT 51 29 CONECT 52 29 CONECT 53 30 CONECT 54 30 CONECT 55 32 CONECT 56 32 CONECT 57 33 CONECT 58 34 CONECT 59 34 CONECT 60 34 CONECT 61 37 MASTER 0 0 0 0 0 0 0 0 61 0 134 0 END SMILES for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)[H]OC(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C1=C(SC2=C([H])C(=O)C([H])=C3S[C@]4([H])N([H])C5=C(C6=[N+]([H])C([H])([H])C([H])([H])C7=C([H])N([H])C(=C67)C5=O)[C@]23C4([H])[H])N=C([H])N1C([H])([H])[H] INCHI for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K)InChI=1S/C25H22N6O4S2/c1-31-9-29-23(13(31)6-12(26)24(34)35)37-15-5-11(32)4-14-25(15)7-16(36-14)30-21-18(25)19-17-10(2-3-27-19)8-28-20(17)22(21)33/h4-5,8-9,12,16,28,30H,2-3,6-7,26H2,1H3,(H,34,35)/p+2/t12-,16-,25-/m0/s1 3D Structure for NP0035560 ((+)-(6S,8S,7'S*)-discorhabdin K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H24N6O4S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 536.6200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 536.12895 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,10S)-4-({5-[(2S)-2-azaniumyl-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,10S)-4-({5-[(2S)-2-ammonio-2-carboxyethyl]-1-methylimidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])C1=C(SC2=C([H])C(=O)C([H])=C3S[C@]4([H])N([H])C5=C(C6=[N+]([H])C([H])([H])C([H])([H])C7=C([H])N([H])C(=C67)C5=O)[C@]23C4([H])[H])N=C([H])N1C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H22N6O4S2/c1-31-9-29-23(13(31)6-12(26)24(34)35)37-15-5-11(32)4-14-25(15)7-16(36-14)30-21-18(25)19-17-10(2-3-27-19)8-28-20(17)22(21)33/h4-5,8-9,12,16,28,30H,2-3,6-7,26H2,1H3,(H,34,35)/p+2/t12-,16-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IDKHPZRITBPAFQ-XLCLBUIJSA-P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|