Showing NP-Card for Avidinorubicin (NP0009415)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:48:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Avidinorubicin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Avidinorubicin is found in Streptomyces, Streptomyces avidinii and Streptomyces avidinii NR0576. Avidinorubicin was first documented in 1991 (PMID: 2071489). Based on a literature review very few articles have been published on 4-{[(2S,3R,4R,6R)-6-{[(2R,3R,4S,6S)-4-amino-6-{[(2R,3R,4S,6S)-4-amino-6-{[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]Pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009415 (Avidinorubicin)
Mrv1652307012120323D
172181 0 0 0 0 999 V2000
14.2848 2.5024 -3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4277 2.3421 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1261 1.0266 -1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6687 0.7058 -1.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2338 -0.1706 -0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9390 -0.6535 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 -0.3747 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0632 0.6418 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5154 0.5046 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 0.6537 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -0.5185 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0986 -0.3960 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.6951 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1752 0.5481 1.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0186 1.7884 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 0.5448 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.4100 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5648 -0.8149 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.8024 -0.7848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4191 -2.1601 -1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5708 -2.3672 -0.1682 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1620 -2.3378 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.7134 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6718 -1.1098 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 0.0011 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.7881 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 1.8962 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 2.2208 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 1.4328 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 0.3325 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0800 -0.5509 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 -1.5493 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3188 -2.2548 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5736 -0.9196 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7017 0.1629 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6494 1.0793 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 2.1413 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4425 0.8564 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 1.7350 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.7340 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0006 0.3340 1.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0019 0.4476 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9162 1.4753 1.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8779 2.5249 0.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1288 2.7912 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1008 2.1941 -1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0082 0.7978 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4063 2.9046 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3730 2.4308 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0553 3.6310 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 1.6868 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4178 0.7681 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1063 0.8615 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2555 -1.0199 2.5885 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2621 -2.1650 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6241 -2.7816 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3821 -3.1366 2.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -1.8260 0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4010 0.2998 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4258 1.4460 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -0.0808 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -1.6617 0.9501 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1758 -1.8069 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1258 -1.7901 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -3.1288 0.7838 N 0 0 2 0 0 0 0 0 0 0 0 0
7.1330 -1.7152 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5466 -1.5689 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3317 -2.8392 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4720 -1.2949 2.2028 N 0 0 1 0 0 0 0 0 0 0 0 0
12.0987 -1.2652 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3461 -0.8938 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4567 -1.7165 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5889 0.5853 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9907 0.8128 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4769 1.6635 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6231 2.1945 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9072 1.9629 0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9912 3.0160 1.9926 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3724 3.4045 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3561 2.8967 1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6216 4.3580 3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7980 2.0699 -4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3036 2.1676 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3132 3.6039 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6986 0.4227 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0262 1.6047 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 0.1138 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2740 0.3175 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 0.1548 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5278 1.6806 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 0.2693 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0940 -0.2025 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 1.4864 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 -0.7831 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 -1.0229 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 0.7260 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 1.6810 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 2.6550 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 1.8823 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.0901 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -0.5062 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -2.9371 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2592 -1.3288 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -4.4533 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -4.0923 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -3.7090 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -2.2771 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9942 3.0776 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7274 -2.7238 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2699 2.8473 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 1.0697 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5229 1.9182 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0927 2.2013 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4758 3.5140 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1618 3.9376 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9291 0.4949 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5189 0.3918 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3483 0.1854 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5569 3.4791 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9397 2.1755 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0660 3.5344 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1128 1.8980 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1739 4.2008 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1159 2.3618 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1032 -0.0551 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1914 1.3331 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7482 0.3675 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4528 -1.0987 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 -0.8893 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6592 -3.7978 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9970 -2.7719 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3251 -2.1478 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 -2.6998 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4054 -2.7938 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 1.0526 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 1.8550 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 2.2110 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -2.5626 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -1.5966 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.2948 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 -2.4041 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -0.7618 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -3.7598 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -3.6048 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6949 -2.6525 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 -1.8795 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1584 -3.3683 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3981 -2.6634 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 -3.5539 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -1.9375 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3706 -1.6366 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3333 -1.1104 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4373 -1.3835 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3218 -2.7729 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3976 -1.6508 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0847 1.1431 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4110 2.3583 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4429 1.0369 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4609 3.9421 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4093 2.6991 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0866 4.3531 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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44 32 1 0 0 0 0
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7 94 1 1 0 0 0
8 95 1 6 0 0 0
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11 99 1 1 0 0 0
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19106 1 1 0 0 0
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42120 1 0 0 0 0
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M END
3D MOL for NP0009415 (Avidinorubicin)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
14.2848 2.5024 -3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4277 2.3421 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1261 1.0266 -1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6687 0.7058 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2338 -0.1706 -0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9390 -0.6535 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 -0.3747 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0632 0.6418 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5154 0.5046 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 0.6537 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -0.5185 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0986 -0.3960 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.6951 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1752 0.5481 1.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0186 1.7884 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 0.5448 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.4100 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5648 -0.8149 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.8024 -0.7848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4191 -2.1601 -1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5708 -2.3672 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -2.3378 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.7134 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -2.3514 -2.4881 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3374 -3.5568 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -1.1871 -2.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6718 -1.1098 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2961 1.7350 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0006 0.3340 1.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0019 0.4476 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8779 2.5249 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4063 2.9046 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3730 2.4308 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0553 3.6310 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 1.6868 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4178 0.7681 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1063 0.8615 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2555 -1.0199 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2621 -2.1650 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4010 0.2998 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7806 -1.6617 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 -1.8069 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1258 -1.7901 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -3.1288 0.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 -1.7152 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5466 -1.5689 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3317 -2.8392 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4720 -1.2949 2.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0987 -1.2652 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3461 -0.8938 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4567 -1.7165 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5889 0.5853 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9907 0.8128 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4769 1.6635 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6231 2.1945 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9072 1.9629 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9912 3.0160 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3724 3.4045 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3561 2.8967 1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6216 4.3580 3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7980 2.0699 -4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3036 2.1676 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3132 3.6039 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6986 0.4227 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0262 1.6047 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 0.1138 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2740 0.3175 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 0.1548 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5278 1.6806 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 0.2693 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0940 -0.2025 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 1.4864 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 -0.7831 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 -1.0229 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 0.7260 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 1.6810 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 2.6550 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 1.8823 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.0901 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0256 1.0697 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0927 2.2013 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.1914 1.3331 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7482 0.3675 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4528 -1.0987 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 -0.8893 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9970 -2.7719 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3251 -2.1478 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 -2.6998 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5005 1.0526 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 1.8550 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 2.2110 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -2.5626 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -1.5966 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.2948 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 -2.4041 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -0.7618 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -3.7598 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -3.6048 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6949 -2.6525 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 -1.8795 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1584 -3.3683 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3981 -2.6634 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 -3.5539 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -1.9375 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3706 -1.6366 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3333 -1.1104 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4373 -1.3835 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3218 -2.7729 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3976 -1.6508 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0847 1.1431 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4110 2.3583 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4429 1.0369 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4609 3.9421 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4093 2.6991 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0866 4.3531 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
20 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
40 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
50 54 1 0
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54 56 1 0
56 57 1 0
56 58 1 0
46 59 1 0
59 60 1 0
60 61 1 0
60 62 1 1
60 63 1 0
29 64 1 0
64 65 1 6
64 66 1 0
17 67 1 0
67 68 1 0
68 69 1 0
68 70 1 6
11 71 1 0
71 72 1 0
72 73 1 0
72 74 1 1
5 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
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80 82 1 0
82 83 1 0
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84 85 2 0
84 86 1 0
78 3 1 0
72 7 1 0
68 13 1 0
64 19 1 0
66 26 1 0
33 28 1 0
43 36 1 0
58 48 1 0
44 32 1 0
63 39 1 0
1 87 1 0
1 88 1 0
1 89 1 0
3 90 1 6
4 91 1 0
4 92 1 0
5 93 1 1
7 94 1 1
8 95 1 6
9 96 1 0
9 97 1 0
9 98 1 0
11 99 1 1
13100 1 1
14101 1 1
15102 1 0
15103 1 0
15104 1 0
17105 1 1
19106 1 1
20107 1 1
22108 1 0
22109 1 0
22110 1 0
23111 1 0
23112 1 0
23113 1 0
24114 1 6
25115 1 0
26116 1 6
30117 1 0
31118 1 0
38119 1 0
42120 1 0
46121 1 1
48122 1 1
49123 1 0
49124 1 0
50125 1 6
52126 1 0
52127 1 0
52128 1 0
53129 1 0
53130 1 0
53131 1 0
54132 1 6
55133 1 0
56134 1 1
57135 1 0
57136 1 0
57137 1 0
59138 1 0
59139 1 0
61140 1 0
61141 1 0
61142 1 0
62143 1 0
63144 1 0
63145 1 0
65146 1 0
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67149 1 0
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69151 1 0
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70154 1 0
70155 1 0
71156 1 0
71157 1 0
73158 1 0
73159 1 0
73160 1 0
74161 1 0
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76163 1 1
77164 1 0
77165 1 0
77166 1 0
78167 1 1
82168 1 0
82169 1 0
83170 1 0
83171 1 0
86172 1 0
M END
3D SDF for NP0009415 (Avidinorubicin)
Mrv1652307012120323D
172181 0 0 0 0 999 V2000
14.2848 2.5024 -3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4277 2.3421 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1261 1.0266 -1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6687 0.7058 -1.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2338 -0.1706 -0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9390 -0.6535 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 -0.3747 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0632 0.6418 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5154 0.5046 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 0.6537 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -0.5185 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0986 -0.3960 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.6951 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1752 0.5481 1.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0186 1.7884 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 0.5448 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.4100 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5648 -0.8149 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.8024 -0.7848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4191 -2.1601 -1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5708 -2.3672 -0.1682 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1620 -2.3378 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.7134 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -2.3514 -2.4881 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3374 -3.5568 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -1.1871 -2.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6718 -1.1098 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 0.0011 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.7881 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 1.8962 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 2.2208 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 1.4328 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 0.3325 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0800 -0.5509 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 -1.5493 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3367 -0.2689 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3672 -1.1561 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 -2.2548 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5736 -0.9196 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7017 0.1629 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6494 1.0793 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 2.1413 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4425 0.8564 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 1.7350 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.7340 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0006 0.3340 1.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0019 0.4476 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9162 1.4753 1.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8779 2.5249 0.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1288 2.7912 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1008 2.1941 -1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0082 0.7978 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4063 2.9046 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3730 2.4308 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0553 3.6310 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 1.6868 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4178 0.7681 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1063 0.8615 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2555 -1.0199 2.5885 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2621 -2.1650 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6241 -2.7816 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3821 -3.1366 2.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -1.8260 0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4010 0.2998 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4258 1.4460 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -0.0808 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -1.6617 0.9501 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1758 -1.8069 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1258 -1.7901 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -3.1288 0.7838 N 0 0 2 0 0 0 0 0 0 0 0 0
7.1330 -1.7152 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5466 -1.5689 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3317 -2.8392 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4720 -1.2949 2.2028 N 0 0 1 0 0 0 0 0 0 0 0 0
12.0987 -1.2652 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3461 -0.8938 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4567 -1.7165 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5889 0.5853 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9907 0.8128 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4769 1.6635 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6231 2.1945 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9072 1.9629 0.8838 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9912 3.0160 1.9926 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3724 3.4045 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3561 2.8967 1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6216 4.3580 3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7980 2.0699 -4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3036 2.1676 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3132 3.6039 -3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6986 0.4227 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0262 1.6047 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 0.1138 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2740 0.3175 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 0.1548 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5278 1.6806 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 0.2693 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0940 -0.2025 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5890 1.4864 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 -0.7831 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 -1.0229 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 0.7260 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 1.6810 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 2.6550 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 1.8823 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.0901 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -0.5062 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -2.9371 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -2.9758 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.8027 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 -1.3288 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -4.4533 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -4.0923 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -3.7090 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -2.2771 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -3.5672 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -1.3361 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 2.4922 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 3.0776 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7274 -2.7238 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2699 2.8473 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 1.0697 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5229 1.9182 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0927 2.2013 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4758 3.5140 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1618 3.9376 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9291 0.4949 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5189 0.3918 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3483 0.1854 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5569 3.4791 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9397 2.1755 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0660 3.5344 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1128 1.8980 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1739 4.2008 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1159 2.3618 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1032 -0.0551 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1914 1.3331 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7482 0.3675 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4528 -1.0987 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2118 -0.8893 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6592 -3.7978 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9970 -2.7719 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3251 -2.1478 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5422 -2.6998 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5225 -1.4266 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4054 -2.7938 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 1.0526 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 1.8550 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 2.2110 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -2.5626 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -1.5966 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.2948 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 -2.4041 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -0.7618 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -3.7598 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -3.6048 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6949 -2.6525 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1414 -1.8795 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1584 -3.3683 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3981 -2.6634 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 -3.5539 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -1.9375 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3706 -1.6366 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3333 -1.1104 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4373 -1.3835 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3218 -2.7729 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3976 -1.6508 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0847 1.1431 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4110 2.3583 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4429 1.0369 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4609 3.9421 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4093 2.6991 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0866 4.3531 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 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
8 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 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 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 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
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
40 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 1 0 0 0
60 63 1 0 0 0 0
29 64 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 0 0 0 0
17 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 6 0 0 0
11 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 1 0 0 0
5 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
78 3 1 0 0 0 0
72 7 1 0 0 0 0
68 13 1 0 0 0 0
64 19 1 0 0 0 0
66 26 1 0 0 0 0
33 28 1 0 0 0 0
43 36 1 0 0 0 0
58 48 1 0 0 0 0
44 32 1 0 0 0 0
63 39 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
3 90 1 6 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 1 0 0 0
7 94 1 1 0 0 0
8 95 1 6 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
11 99 1 1 0 0 0
13100 1 1 0 0 0
14101 1 1 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
17105 1 1 0 0 0
19106 1 1 0 0 0
20107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 6 0 0 0
25115 1 0 0 0 0
26116 1 6 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
38119 1 0 0 0 0
42120 1 0 0 0 0
46121 1 1 0 0 0
48122 1 1 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 6 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
54132 1 6 0 0 0
55133 1 0 0 0 0
56134 1 1 0 0 0
57135 1 0 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
76163 1 1 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
77166 1 0 0 0 0
78167 1 1 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
86172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009415
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]5([H])OC6=C(C([H])=C([H])C7=C6C(=O)C6=C(O[H])C8=C(C(O[H])=C6C7=O)[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C6([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C8([H])[H])[C@@]4(O5)C([H])([H])[H])C([H])([H])[C@@]3(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(N([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H86N4O22/c1-24-45(68)31(63(9)10)18-36(76-24)80-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)85-56-50(73)44(64(11)12)55(60(30,8)86-56)84-39-23-59(7,62)54(27(4)79-39)83-38-22-58(6,61)53(26(3)78-38)82-37-19-32(75-13)51(25(2)77-37)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)/t24-,25+,26-,27-,31-,32-,33+,36+,37-,38+,39+,44+,45-,50-,51-,53+,54+,55-,56+,57-,58+,59+,60+/m1/s1
> <INCHI_KEY>
XMRHMVSZMLOUMS-WCRFGKPLSA-N
> <FORMULA>
C60H86N4O22
> <MOLECULAR_WEIGHT>
1215.354
> <EXACT_MASS>
1214.573370425
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
130.99461526588377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[(2S,3R,4R,6R)-6-{[(2R,3R,4S,6S)-4-amino-6-{[(2R,3R,4S,6S)-4-amino-6-{[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
0.37913158828410914
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
8.012659581919603
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637004524794035
> <JCHEM_PKA_STRONGEST_BASIC>
10.399900474578539
> <JCHEM_POLAR_SURFACE_AREA>
358.94
> <JCHEM_REFRACTIVITY>
299.67699999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2S,3R,4R,6R)-6-{[(2R,3R,4S,6S)-4-amino-6-{[(2R,3R,4S,6S)-4-amino-6-{[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009415 (Avidinorubicin)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
14.2848 2.5024 -3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4277 2.3421 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1261 1.0266 -1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6687 0.7058 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2338 -0.1706 -0.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9390 -0.6535 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1578 -0.3747 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0632 0.6418 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5154 0.5046 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 0.6537 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -0.5185 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0986 -0.3960 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.6951 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1752 0.5481 1.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0186 1.7884 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 0.5448 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.4100 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5648 -0.8149 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.8024 -0.7848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4191 -2.1601 -1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5708 -2.3672 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -2.3378 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -3.7134 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -2.3514 -2.4881 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3374 -3.5568 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -1.1871 -2.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6718 -1.1098 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 0.0011 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.7881 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 1.8962 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 2.2208 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 1.4328 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9324 0.3325 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0800 -0.5509 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 -1.5493 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3367 -0.2689 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3672 -1.1561 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 -2.2548 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5736 -0.9196 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7017 0.1629 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6494 1.0793 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8641 2.1413 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4425 0.8564 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 1.7350 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.7340 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0006 0.3340 1.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0019 0.4476 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9162 1.4753 1.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8779 2.5249 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1288 2.7912 -0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1008 2.1941 -1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0082 0.7978 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4063 2.9046 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3730 2.4308 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.0553 3.6310 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2009 1.6868 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4178 0.7681 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1063 0.8615 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2555 -1.0199 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2621 -2.1650 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6241 -2.7816 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3821 -3.1366 2.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7579 -1.8260 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 0.2998 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4258 1.4460 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -0.0808 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -1.6617 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 -1.8069 0.3973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1258 -1.7901 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -3.1288 0.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 -1.7152 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5466 -1.5689 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3317 -2.8392 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4720 -1.2949 2.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0987 -1.2652 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3461 -0.8938 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4567 -1.7165 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5889 0.5853 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9907 0.8128 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4769 1.6635 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6231 2.1945 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9072 1.9629 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9912 3.0160 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3724 3.4045 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3561 2.8967 1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6216 4.3580 3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7980 2.0699 -4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3036 2.1676 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009415 (Avidinorubicin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.285 2.502 -3.154 0.00 0.00 C+0 HETATM 2 O UNK 0 13.428 2.342 -2.064 0.00 0.00 O+0 HETATM 3 C UNK 0 13.126 1.027 -1.818 0.00 0.00 C+0 HETATM 4 C UNK 0 11.669 0.706 -1.975 0.00 0.00 C+0 HETATM 5 C UNK 0 11.234 -0.171 -0.829 0.00 0.00 C+0 HETATM 6 O UNK 0 9.939 -0.654 -1.008 0.00 0.00 O+0 HETATM 7 C UNK 0 9.158 -0.375 0.083 0.00 0.00 C+0 HETATM 8 C UNK 0 8.063 0.642 -0.239 0.00 0.00 C+0 HETATM 9 C UNK 0 7.515 0.505 -1.616 0.00 0.00 C+0 HETATM 10 O UNK 0 7.069 0.654 0.724 0.00 0.00 O+0 HETATM 11 C UNK 0 6.346 -0.519 0.695 0.00 0.00 C+0 HETATM 12 O UNK 0 5.099 -0.396 0.110 0.00 0.00 O+0 HETATM 13 C UNK 0 4.034 -0.695 0.951 0.00 0.00 C+0 HETATM 14 C UNK 0 3.175 0.548 1.055 0.00 0.00 C+0 HETATM 15 C UNK 0 4.019 1.788 0.722 0.00 0.00 C+0 HETATM 16 O UNK 0 2.122 0.545 0.184 0.00 0.00 O+0 HETATM 17 C UNK 0 1.172 -0.410 0.336 0.00 0.00 C+0 HETATM 18 O UNK 0 0.565 -0.815 -0.865 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.807 -0.802 -0.785 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.419 -2.160 -1.025 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.571 -2.367 -0.168 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.162 -2.338 1.226 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.110 -3.713 -0.381 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.763 -2.351 -2.488 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.337 -3.557 -2.742 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.625 -1.187 -2.930 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.672 -1.110 -1.945 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.754 0.001 -1.124 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.639 0.788 -0.940 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.697 1.896 -0.137 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.908 2.221 0.500 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.040 1.433 0.325 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.932 0.333 -0.491 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.080 -0.551 -0.694 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.927 -1.549 -1.457 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.337 -0.269 -0.033 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.367 -1.156 -0.246 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.319 -2.255 -1.040 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.574 -0.920 0.402 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.702 0.163 1.215 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.649 1.079 1.438 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.864 2.141 2.268 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.442 0.856 0.800 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.296 1.735 0.998 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.356 2.734 1.723 0.00 0.00 O+0 HETATM 46 C UNK 0 -11.001 0.334 1.902 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.002 0.448 0.958 0.00 0.00 O+0 HETATM 48 C UNK 0 -12.916 1.475 1.295 0.00 0.00 C+0 HETATM 49 C UNK 0 -12.878 2.525 0.274 0.00 0.00 C+0 HETATM 50 C UNK 0 -14.129 2.791 -0.478 0.00 0.00 C+0 HETATM 51 N UNK 0 -14.101 2.194 -1.769 0.00 0.00 N+0 HETATM 52 C UNK 0 -14.008 0.798 -1.892 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.406 2.905 -2.790 0.00 0.00 C+0 HETATM 54 C UNK 0 -15.373 2.431 0.246 0.00 0.00 C+0 HETATM 55 O UNK 0 -16.055 3.631 0.583 0.00 0.00 O+0 HETATM 56 C UNK 0 -15.201 1.687 1.525 0.00 0.00 C+0 HETATM 57 C UNK 0 -16.418 0.768 1.682 0.00 0.00 C+0 HETATM 58 O UNK 0 -14.106 0.862 1.515 0.00 0.00 O+0 HETATM 59 C UNK 0 -11.255 -1.020 2.588 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.262 -2.165 1.633 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.624 -2.782 1.591 0.00 0.00 C+0 HETATM 62 O UNK 0 -10.382 -3.137 2.147 0.00 0.00 O+0 HETATM 63 C UNK 0 -10.758 -1.826 0.247 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.401 0.300 -1.632 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.426 1.446 -1.763 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.787 -0.081 -2.893 0.00 0.00 O+0 HETATM 67 C UNK 0 1.781 -1.662 0.950 0.00 0.00 C+0 HETATM 68 C UNK 0 3.176 -1.807 0.397 0.00 0.00 C+0 HETATM 69 C UNK 0 3.126 -1.790 -1.115 0.00 0.00 C+0 HETATM 70 N UNK 0 3.641 -3.129 0.784 0.00 0.00 N+0 HETATM 71 C UNK 0 7.133 -1.715 0.208 0.00 0.00 C+0 HETATM 72 C UNK 0 8.547 -1.569 0.758 0.00 0.00 C+0 HETATM 73 C UNK 0 9.332 -2.839 0.595 0.00 0.00 C+0 HETATM 74 N UNK 0 8.472 -1.295 2.203 0.00 0.00 N+0 HETATM 75 O UNK 0 12.099 -1.265 -0.773 0.00 0.00 O+0 HETATM 76 C UNK 0 13.346 -0.894 -0.254 0.00 0.00 C+0 HETATM 77 C UNK 0 14.457 -1.716 -0.878 0.00 0.00 C+0 HETATM 78 C UNK 0 13.589 0.585 -0.443 0.00 0.00 C+0 HETATM 79 O UNK 0 14.991 0.813 -0.324 0.00 0.00 O+0 HETATM 80 C UNK 0 15.477 1.664 0.671 0.00 0.00 C+0 HETATM 81 O UNK 0 14.623 2.195 1.415 0.00 0.00 O+0 HETATM 82 C UNK 0 16.907 1.963 0.884 0.00 0.00 C+0 HETATM 83 C UNK 0 16.991 3.016 1.993 0.00 0.00 C+0 HETATM 84 C UNK 0 18.372 3.405 2.304 0.00 0.00 C+0 HETATM 85 O UNK 0 19.356 2.897 1.711 0.00 0.00 O+0 HETATM 86 O UNK 0 18.622 4.358 3.277 0.00 0.00 O+0 HETATM 87 H UNK 0 13.798 2.070 -4.077 0.00 0.00 H+0 HETATM 88 H UNK 0 15.304 2.168 -2.994 0.00 0.00 H+0 HETATM 89 H UNK 0 14.313 3.604 -3.371 0.00 0.00 H+0 HETATM 90 H UNK 0 13.699 0.423 -2.583 0.00 0.00 H+0 HETATM 91 H UNK 0 11.026 1.605 -2.083 0.00 0.00 H+0 HETATM 92 H UNK 0 11.512 0.114 -2.899 0.00 0.00 H+0 HETATM 93 H UNK 0 11.274 0.318 0.154 0.00 0.00 H+0 HETATM 94 H UNK 0 9.784 0.155 0.864 0.00 0.00 H+0 HETATM 95 H UNK 0 8.528 1.681 -0.180 0.00 0.00 H+0 HETATM 96 H UNK 0 6.437 0.269 -1.636 0.00 0.00 H+0 HETATM 97 H UNK 0 8.094 -0.203 -2.258 0.00 0.00 H+0 HETATM 98 H UNK 0 7.589 1.486 -2.178 0.00 0.00 H+0 HETATM 99 H UNK 0 6.117 -0.783 1.778 0.00 0.00 H+0 HETATM 100 H UNK 0 4.383 -1.023 1.959 0.00 0.00 H+0 HETATM 101 H UNK 0 2.859 0.726 2.121 0.00 0.00 H+0 HETATM 102 H UNK 0 4.508 1.681 -0.253 0.00 0.00 H+0 HETATM 103 H UNK 0 3.339 2.655 0.787 0.00 0.00 H+0 HETATM 104 H UNK 0 4.731 1.882 1.571 0.00 0.00 H+0 HETATM 105 H UNK 0 0.386 -0.090 1.056 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.059 -0.506 0.265 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.675 -2.937 -0.766 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.889 -2.976 1.815 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.169 -2.803 1.391 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.259 -1.329 1.678 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.329 -4.453 -0.605 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.582 -4.092 0.577 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.965 -3.709 -1.096 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.812 -2.277 -3.060 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.750 -3.567 -3.641 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.040 -1.336 -3.917 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.822 2.492 -0.009 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.994 3.078 1.133 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.727 -2.724 -1.609 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.270 2.847 2.521 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.026 1.070 2.705 0.00 0.00 H+0 HETATM 122 H UNK 0 -12.523 1.918 2.277 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.093 2.201 -0.497 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.476 3.514 0.705 0.00 0.00 H+0 HETATM 125 H UNK 0 -14.162 3.938 -0.722 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.929 0.495 -2.053 0.00 0.00 H+0 HETATM 127 H UNK 0 -14.519 0.392 -2.805 0.00 0.00 H+0 HETATM 128 H UNK 0 -14.348 0.185 -1.040 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.557 3.479 -2.361 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.940 2.176 -3.517 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.066 3.534 -3.426 0.00 0.00 H+0 HETATM 132 H UNK 0 -16.113 1.898 -0.414 0.00 0.00 H+0 HETATM 133 H UNK 0 -16.174 4.201 -0.239 0.00 0.00 H+0 HETATM 134 H UNK 0 -15.116 2.362 2.389 0.00 0.00 H+0 HETATM 135 H UNK 0 -16.103 -0.055 2.370 0.00 0.00 H+0 HETATM 136 H UNK 0 -17.191 1.333 2.197 0.00 0.00 H+0 HETATM 137 H UNK 0 -16.748 0.368 0.715 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.453 -1.099 3.348 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.212 -0.889 3.143 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.659 -3.798 2.030 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.997 -2.772 0.534 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.325 -2.148 2.168 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.542 -2.700 2.453 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.523 -1.427 -0.423 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.405 -2.794 -0.184 0.00 0.00 H+0 HETATM 146 H UNK 0 0.500 1.053 -2.278 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.069 1.855 -0.814 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.825 2.211 -2.463 0.00 0.00 H+0 HETATM 149 H UNK 0 1.143 -2.563 0.752 0.00 0.00 H+0 HETATM 150 H UNK 0 1.827 -1.597 2.068 0.00 0.00 H+0 HETATM 151 H UNK 0 4.040 -2.295 -1.485 0.00 0.00 H+0 HETATM 152 H UNK 0 2.267 -2.404 -1.423 0.00 0.00 H+0 HETATM 153 H UNK 0 3.125 -0.762 -1.516 0.00 0.00 H+0 HETATM 154 H UNK 0 3.786 -3.760 -0.021 0.00 0.00 H+0 HETATM 155 H UNK 0 3.001 -3.605 1.459 0.00 0.00 H+0 HETATM 156 H UNK 0 6.695 -2.652 0.671 0.00 0.00 H+0 HETATM 157 H UNK 0 7.141 -1.880 -0.858 0.00 0.00 H+0 HETATM 158 H UNK 0 9.158 -3.368 -0.356 0.00 0.00 H+0 HETATM 159 H UNK 0 10.398 -2.663 0.827 0.00 0.00 H+0 HETATM 160 H UNK 0 8.979 -3.554 1.396 0.00 0.00 H+0 HETATM 161 H UNK 0 7.725 -1.938 2.560 0.00 0.00 H+0 HETATM 162 H UNK 0 9.371 -1.637 2.607 0.00 0.00 H+0 HETATM 163 H UNK 0 13.333 -1.110 0.826 0.00 0.00 H+0 HETATM 164 H UNK 0 15.437 -1.383 -0.508 0.00 0.00 H+0 HETATM 165 H UNK 0 14.322 -2.773 -0.590 0.00 0.00 H+0 HETATM 166 H UNK 0 14.398 -1.651 -1.996 0.00 0.00 H+0 HETATM 167 H UNK 0 13.085 1.143 0.358 0.00 0.00 H+0 HETATM 168 H UNK 0 17.411 2.358 -0.013 0.00 0.00 H+0 HETATM 169 H UNK 0 17.443 1.037 1.188 0.00 0.00 H+0 HETATM 170 H UNK 0 16.461 3.942 1.620 0.00 0.00 H+0 HETATM 171 H UNK 0 16.409 2.699 2.889 0.00 0.00 H+0 HETATM 172 H UNK 0 18.087 4.353 4.148 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 CONECT 3 2 4 78 90 CONECT 4 3 5 91 92 CONECT 5 4 6 75 93 CONECT 6 5 7 CONECT 7 6 8 72 94 CONECT 8 7 9 10 95 CONECT 9 8 96 97 98 CONECT 10 8 11 CONECT 11 10 12 71 99 CONECT 12 11 13 CONECT 13 12 14 68 100 CONECT 14 13 15 16 101 CONECT 15 14 102 103 104 CONECT 16 14 17 CONECT 17 16 18 67 105 CONECT 18 17 19 CONECT 19 18 20 64 106 CONECT 20 19 21 24 107 CONECT 21 20 22 23 CONECT 22 21 108 109 110 CONECT 23 21 111 112 113 CONECT 24 20 25 26 114 CONECT 25 24 115 CONECT 26 24 27 66 116 CONECT 27 26 28 CONECT 28 27 29 33 CONECT 29 28 30 64 CONECT 30 29 31 117 CONECT 31 30 32 118 CONECT 32 31 33 44 CONECT 33 32 34 28 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 43 CONECT 37 36 38 39 CONECT 38 37 119 CONECT 39 37 40 63 CONECT 40 39 41 46 CONECT 41 40 42 43 CONECT 42 41 120 CONECT 43 41 44 36 CONECT 44 43 45 32 CONECT 45 44 CONECT 46 40 47 59 121 CONECT 47 46 48 CONECT 48 47 49 58 122 CONECT 49 48 50 123 124 CONECT 50 49 51 54 125 CONECT 51 50 52 53 CONECT 52 51 126 127 128 CONECT 53 51 129 130 131 CONECT 54 50 55 56 132 CONECT 55 54 133 CONECT 56 54 57 58 134 CONECT 57 56 135 136 137 CONECT 58 56 48 CONECT 59 46 60 138 139 CONECT 60 59 61 62 63 CONECT 61 60 140 141 142 CONECT 62 60 143 CONECT 63 60 39 144 145 CONECT 64 29 65 66 19 CONECT 65 64 146 147 148 CONECT 66 64 26 CONECT 67 17 68 149 150 CONECT 68 67 69 70 13 CONECT 69 68 151 152 153 CONECT 70 68 154 155 CONECT 71 11 72 156 157 CONECT 72 71 73 74 7 CONECT 73 72 158 159 160 CONECT 74 72 161 162 CONECT 75 5 76 CONECT 76 75 77 78 163 CONECT 77 76 164 165 166 CONECT 78 76 79 3 167 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 168 169 CONECT 83 82 84 170 171 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 172 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 7 CONECT 95 8 CONECT 96 9 CONECT 97 9 CONECT 98 9 CONECT 99 11 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 15 CONECT 105 17 CONECT 106 19 CONECT 107 20 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 30 CONECT 118 31 CONECT 119 38 CONECT 120 42 CONECT 121 46 CONECT 122 48 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 52 CONECT 127 52 CONECT 128 52 CONECT 129 53 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 57 CONECT 137 57 CONECT 138 59 CONECT 139 59 CONECT 140 61 CONECT 141 61 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 65 CONECT 147 65 CONECT 148 65 CONECT 149 67 CONECT 150 67 CONECT 151 69 CONECT 152 69 CONECT 153 69 CONECT 154 70 CONECT 155 70 CONECT 156 71 CONECT 157 71 CONECT 158 73 CONECT 159 73 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 76 CONECT 164 77 CONECT 165 77 CONECT 166 77 CONECT 167 78 CONECT 168 82 CONECT 169 82 CONECT 170 83 CONECT 171 83 CONECT 172 86 MASTER 0 0 0 0 0 0 0 0 172 0 362 0 END SMILES for NP0009415 (Avidinorubicin)[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]5([H])OC6=C(C([H])=C([H])C7=C6C(=O)C6=C(O[H])C8=C(C(O[H])=C6C7=O)[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C6([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C8([H])[H])[C@@]4(O5)C([H])([H])[H])C([H])([H])[C@@]3(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(N([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H] INCHI for NP0009415 (Avidinorubicin)InChI=1S/C60H86N4O22/c1-24-45(68)31(63(9)10)18-36(76-24)80-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)85-56-50(73)44(64(11)12)55(60(30,8)86-56)84-39-23-59(7,62)54(27(4)79-39)83-38-22-58(6,61)53(26(3)78-38)82-37-19-32(75-13)51(25(2)77-37)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)/t24-,25+,26-,27-,31-,32-,33+,36+,37-,38+,39+,44+,45-,50-,51-,53+,54+,55-,56+,57-,58+,59+,60+/m1/s1 3D Structure for NP0009415 (Avidinorubicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H86N4O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1215.3540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1214.57337 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[(2S,3R,4R,6R)-6-{[(2R,3R,4S,6S)-4-amino-6-{[(2R,3R,4S,6S)-4-amino-6-{[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[(2S,3R,4R,6R)-6-{[(2R,3R,4S,6S)-4-amino-6-{[(2R,3R,4S,6S)-4-amino-6-{[(1S,10S,12R,21S,22R,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@@H](O[C@H]2[C@@H](C)O[C@H](C[C@]2(C)N)O[C@H]2[C@@H](C)O[C@H](C[C@]2(C)N)O[C@@H]2[C@H]([C@@H](O)[C@H]3OC4=C(C=CC5=C4C(=O)C4=C(C(O)=C6[C@H](C[C@](C)(O)CC6=C4O)O[C@H]4C[C@H]([C@H](O)[C@@H](C)O4)N(C)C)C5=O)[C@]2(C)O3)N(C)C)O[C@@H](C)[C@H]1OC(=O)CCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H86N4O22/c1-24-45(68)31(63(9)10)18-36(76-24)80-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)85-56-50(73)44(64(11)12)55(60(30,8)86-56)84-39-23-59(7,62)54(27(4)79-39)83-38-22-58(6,61)53(26(3)78-38)82-37-19-32(75-13)51(25(2)77-37)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)/t24-,25+,26-,27-,31-,32-,33+,36+,37-,38+,39+,44+,45-,50-,51-,53+,54+,55-,56+,57-,58+,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XMRHMVSZMLOUMS-WCRFGKPLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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