Showing NP-Card for PA-46101 B (NP0011948)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:28:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PA-46101 B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PA-46101 B is found in Streptomyces. Based on a literature review very few articles have been published on 3-ethyl-26-hydroxy-16-[(4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl)oxy]-15-({3-hydroxy-4-[(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl}oxy)-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0¹,⁶.0¹¹,²⁰.0¹⁴,¹⁹]Hexacosa-4,12,23(26)-triene-4-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011948 (PA-46101 B)
Mrv1652307012121573D
169177 0 0 0 0 999 V2000
0.0423 -6.7898 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -7.0296 6.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6000 -5.8980 5.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -6.4430 4.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7825 -5.3972 3.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 -5.6157 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -5.2392 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -4.8280 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 -5.4663 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -5.9344 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -6.7542 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -5.1833 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -4.5393 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -4.9261 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -3.2358 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7448 -3.4668 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -2.2770 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 -2.3132 1.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7077 -2.3396 2.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6632 -3.2957 3.3221 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4322 -3.2334 4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7829 -4.0378 3.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6901 -3.2050 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -3.9059 5.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -4.7886 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -4.6853 7.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -5.4667 8.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.5805 7.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.9320 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -0.0924 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -0.4683 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -1.2529 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7230 -0.7096 -1.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6071 0.6255 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 1.4393 -0.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3223 2.4120 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 3.6463 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4772 4.6077 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 4.2098 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9651 5.4147 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 6.5260 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 6.3872 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 7.8199 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 8.0880 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 7.0294 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 9.3217 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 10.3088 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 10.0217 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 8.7752 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 8.5677 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 9.4247 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.1588 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1101 2.8720 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 3.0755 2.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 2.0571 3.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2773 1.8805 3.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5279 1.1780 5.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 3.2081 4.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3352 3.4668 3.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 3.7993 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 4.2412 3.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1411 5.6154 4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 4.2825 2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.9582 -1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5820 2.4395 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -1.3096 -3.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0269 -1.0530 -3.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -0.3938 -5.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3178 -1.1425 -6.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -1.5518 -6.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0657 -2.3238 -7.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -0.5074 -6.4004 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1761 -1.0513 -5.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 -1.1360 -6.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 0.7715 -5.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0472 1.9031 -6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.9492 -4.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 0.9241 -5.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4283 1.5998 -6.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 2.7802 -5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -2.8054 -2.7722 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6968 -2.6977 -1.0995 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1775 -5.7553 8.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6126 -7.5508 6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4555 -5.5758 5.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -7.4271 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -6.5205 4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8081 -3.6919 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0101 -2.6163 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -3.2333 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -1.4770 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -1.3288 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 -2.7656 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -4.2480 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.7975 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -2.1464 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -3.2812 5.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -2.9117 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -2.2620 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -3.7064 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -3.0802 5.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -3.7253 7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.5356 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 -0.7108 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 0.5891 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 0.5384 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 -1.0030 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -1.0279 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 0.7403 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 3.5457 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 5.4093 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 4.0792 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 5.1011 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 4.3263 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 6.0509 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 7.0005 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 7.3633 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 9.5498 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 11.2578 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 10.8015 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 9.8519 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 10.2874 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 8.8665 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 3.5774 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 3.4056 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.0271 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 2.2860 3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 1.2326 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 1.3653 5.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 3.2736 5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 4.7063 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 4.0788 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 3.0108 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 4.0668 4.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 5.8446 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 6.3907 4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 5.5051 5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 1.1519 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 1.6916 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -0.9505 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.1623 -4.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5473 -0.1439 -7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 -1.5110 -6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -1.8205 -7.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 1.8408 -6.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 2.8954 -6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 1.8280 -7.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 0.7430 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 1.5338 -4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 3.3282 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 3.4221 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 2.5711 -5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.0024 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 -3.3449 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -2.7363 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -4.3193 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -3.2202 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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12 13 1 0 0 0 0
13 14 2 0 0 0 0
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17 18 1 0 0 0 0
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20 21 1 0 0 0 0
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26 28 1 0 0 0 0
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29 31 2 0 0 0 0
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83169 1 1 0 0 0
M END
3D MOL for NP0011948 (PA-46101 B)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
0.0423 -6.7898 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -7.0296 6.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -5.8980 5.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -6.4430 4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -5.3972 3.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 -5.6157 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -5.2392 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -4.8280 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 -5.4663 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -5.9344 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -6.7542 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -5.1833 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -4.5393 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -4.9261 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -3.2358 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7448 -3.4668 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -2.2770 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 -2.3132 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -2.3396 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 -3.2957 3.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -3.2334 4.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -4.0378 3.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6901 -3.2050 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -3.9059 5.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -4.7886 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -4.6853 7.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -5.4667 8.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.5805 7.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.9320 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -0.0924 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -0.4683 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -1.2529 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7230 -0.7096 -1.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6071 0.6255 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 1.4393 -0.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3223 2.4120 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 3.6463 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8116 4.2098 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5142 6.5260 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 6.3872 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 7.8199 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 8.0880 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 7.0294 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 9.3217 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 10.3088 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 10.0217 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 8.7752 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 8.5677 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 9.4247 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.1588 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1101 2.8720 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 3.0755 2.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 2.0571 3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 1.8805 3.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5279 1.1780 5.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 3.2081 4.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7763 4.2412 3.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1411 5.6154 4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 4.2825 2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.9582 -1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5820 2.4395 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4001 0.7403 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 3.5457 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1508 4.3263 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 6.0509 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 7.0005 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 7.3633 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 9.5498 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 11.2578 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 10.8015 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7242 3.5774 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 3.4056 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.0271 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 2.2860 3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 1.2326 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 1.3653 5.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 3.2736 5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6215 4.0668 4.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 5.8446 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 6.3907 4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 5.5051 5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 1.1519 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0790 -3.2202 -0.4584 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 6
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 6
22 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
17 29 1 0
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29 31 2 0
31 32 1 0
32 33 1 0
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35 36 1 0
36 37 1 0
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39 40 1 0
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44 45 1 0
44 46 1 0
46 47 2 0
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52 64 1 0
64 65 1 0
33 66 1 0
66 67 1 0
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25 3 1 0
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10 5 1 0
83 15 1 0
22 5 1 0
64 35 1 0
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3 89 1 6
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11 92 1 0
16 93 1 0
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16 95 1 0
17 96 1 6
18 97 1 0
18 98 1 0
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19100 1 0
20101 1 0
20102 1 0
21103 1 0
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28109 1 0
30110 1 0
30111 1 0
30112 1 0
31113 1 0
32114 1 1
33115 1 1
35116 1 1
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38118 1 0
38119 1 0
38120 1 0
39121 1 6
45122 1 0
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46125 1 0
47126 1 0
48127 1 0
51128 1 0
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51130 1 0
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55133 1 0
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57136 1 0
58137 1 1
60138 1 0
60139 1 0
60140 1 0
61141 1 1
62142 1 0
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78161 1 1
80162 1 0
80163 1 0
80164 1 0
81165 1 0
81166 1 0
82167 1 0
82168 1 0
83169 1 1
M END
3D SDF for NP0011948 (PA-46101 B)
Mrv1652307012121573D
169177 0 0 0 0 999 V2000
0.0423 -6.7898 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -7.0296 6.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6000 -5.8980 5.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -6.4430 4.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7825 -5.3972 3.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 -5.6157 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -5.2392 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -4.8280 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 -5.4663 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -5.9344 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -6.7542 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -5.1833 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -4.5393 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -4.9261 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -3.2358 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7448 -3.4668 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -2.2770 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 -2.3132 1.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7077 -2.3396 2.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6632 -3.2957 3.3221 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4322 -3.2334 4.0921 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7829 -4.0378 3.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6901 -3.2050 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -3.9059 5.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -4.7886 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -4.6853 7.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -5.4667 8.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.5805 7.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.9320 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5007 -1.2529 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7230 -0.7096 -1.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6071 0.6255 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 1.4393 -0.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3223 2.4120 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 3.6463 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4772 4.6077 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 4.2098 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9651 5.4147 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 6.5260 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 6.3872 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 7.8199 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 8.0880 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 7.0294 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 9.3217 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 10.3088 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 10.0217 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 8.7752 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 8.5677 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 9.4247 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.1588 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1101 2.8720 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 3.0755 2.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 2.0571 3.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2773 1.8805 3.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5279 1.1780 5.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 3.2081 4.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3352 3.4668 3.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 3.7993 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 4.2412 3.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1411 5.6154 4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 4.2825 2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.9582 -1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5820 2.4395 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -1.3096 -3.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0269 -1.0530 -3.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -0.3938 -5.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3178 -1.1425 -6.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -1.5518 -6.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0657 -2.3238 -7.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -0.5074 -6.4004 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1761 -1.0513 -5.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 -1.1360 -6.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0472 1.9031 -6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.9492 -4.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 0.9241 -5.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4283 1.5998 -6.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 2.7802 -5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -2.8054 -2.7722 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6968 -2.6977 -1.0995 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9836 -7.3014 8.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -5.7553 8.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 -7.3594 8.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -7.5508 6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4555 -5.5758 5.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -7.4271 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -6.5205 4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -7.7391 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5691 -3.2333 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -1.4770 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -1.3288 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 -2.7656 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -4.2480 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.7975 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -2.1464 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -3.2812 5.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -2.9117 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -2.2620 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -3.7064 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -3.0802 5.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 -3.7253 7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.5356 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1547 0.5891 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 0.5384 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 -1.0030 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -1.0279 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 0.7403 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 3.5457 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 5.4093 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 4.0792 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 5.1011 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 4.3263 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 6.0509 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3824 7.0005 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 7.3633 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 9.5498 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 11.2578 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 10.8015 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 9.8519 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 10.2874 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 8.8665 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 3.5774 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 3.4056 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.0271 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 2.2860 3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 1.2326 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 1.3653 5.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 3.2736 5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 4.7063 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 4.0788 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 3.0108 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 4.0668 4.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 5.8446 3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 6.3907 4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 5.5051 5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 1.1519 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 1.6916 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -0.9505 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.1623 -4.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 -2.2994 -5.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 -3.0430 -7.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -1.5490 -8.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 -2.7584 -8.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -0.3037 -7.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 -0.1439 -7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 -1.5110 -6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -1.8205 -7.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 1.8408 -6.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 2.8954 -6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 1.8280 -7.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 0.7430 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 1.5338 -4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 3.3282 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 3.4221 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 2.5711 -5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.0024 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 -3.3449 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -2.7363 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -4.3193 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -3.2202 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
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50 51 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
52 64 1 0 0 0 0
64 65 1 0 0 0 0
33 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 1 0 0 0 0
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75 78 1 0 0 0 0
78 79 1 0 0 0 0
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66 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
25 3 1 0 0 0 0
83 32 1 0 0 0 0
10 5 1 0 0 0 0
83 15 1 0 0 0 0
22 5 1 0 0 0 0
64 35 1 0 0 0 0
78 68 1 0 0 0 0
49 43 1 0 0 0 0
63 54 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 6 0 0 0
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16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 6 0 0 0
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18 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
28109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 1 0 0 0
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35116 1 1 0 0 0
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38118 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 6 0 0 0
45122 1 0 0 0 0
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45124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
52131 1 1 0 0 0
54132 1 6 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
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58137 1 1 0 0 0
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60139 1 0 0 0 0
60140 1 0 0 0 0
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65146 1 0 0 0 0
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71151 1 0 0 0 0
71152 1 0 0 0 0
72153 1 6 0 0 0
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76157 1 0 0 0 0
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80164 1 0 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
82167 1 0 0 0 0
82168 1 0 0 0 0
83169 1 1 0 0 0
M END
> <DATABASE_ID>
NP0011948
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[C@]4([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C(C([H])=C([H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]5([H])O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]5([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]3(C(=O)OC3=C(O[H])[C@]2(OC3=O)C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H86O22/c1-14-33-26-61-49(64)48(54(68)83-61)82-57(69)59(8)36(19-15-16-23-58(61,7)27-35(33)52(65)66)29(3)24-34-37(59)21-22-40(78-56-51(74-13)60(9,70)50(73-12)32(6)77-56)46(34)81-55-43(63)47(79-41-25-38(62)44(72-11)30(4)75-41)45(31(5)76-55)80-53(67)42-28(2)18-17-20-39(42)71-10/h17-18,20,24,27,30-34,36-38,40-41,43-47,50-51,55-56,62-64,70H,14-16,19,21-23,25-26H2,1-13H3,(H,65,66)/t30-,31-,32+,33+,34-,36-,37-,38+,40+,41+,43-,44+,45+,46-,47-,50+,51+,55-,56+,58-,59-,60+,61+/m0/s1
> <INCHI_KEY>
VWAVLHBQMIPOES-UHFFFAOYSA-N
> <FORMULA>
C61H86O22
> <MOLECULAR_WEIGHT>
1171.337
> <EXACT_MASS>
1170.561074409
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
122.26915808776295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,6S,11S,14S,15S,16R,19S,20R)-3-ethyl-26-hydroxy-16-{[(2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy}-15-{[(2S,3S,4S,5R,6S)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid
> <ALOGPS_LOGP>
3.78
> <JCHEM_LOGP>
7.19770525333333
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.573387937544768
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9346617903700705
> <JCHEM_PKA_STRONGEST_BASIC>
-3.256466375079243
> <JCHEM_POLAR_SURFACE_AREA>
289.41999999999996
> <JCHEM_REFRACTIVITY>
294.11499999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,11S,14S,15S,16R,19S,20R)-3-ethyl-26-hydroxy-16-{[(2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy}-15-{[(2S,3S,4S,5R,6S)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011948 (PA-46101 B)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
0.0423 -6.7898 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 -7.0296 6.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -5.8980 5.7913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -6.4430 4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -5.3972 3.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8718 -5.6157 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -5.2392 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -4.8280 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 -5.4663 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -5.9344 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -6.7542 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -5.1833 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 -4.5393 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -4.9261 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -3.2358 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7448 -3.4668 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 -2.2770 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0262 -2.3132 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -2.3396 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 -3.2957 3.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -3.2334 4.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -4.0378 3.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6901 -3.2050 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -3.9059 5.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -4.7886 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 -4.6853 7.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -5.4667 8.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 -3.5805 7.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.9320 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -0.0924 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -0.4683 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -1.2529 -0.9596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7230 -0.7096 -1.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6071 0.6255 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 1.4393 -0.8113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3223 2.4120 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 3.6463 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4772 4.6077 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 4.2098 -0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9651 5.4147 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 6.5260 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 6.3872 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 7.8199 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 8.0880 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 7.0294 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 9.3217 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 10.3088 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 10.0217 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 8.7752 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 8.5677 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 9.4247 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.1588 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1101 2.8720 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 3.0755 2.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 2.0571 3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 1.8805 3.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5279 1.1780 5.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 3.2081 4.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3352 3.4668 3.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 3.7993 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 4.2412 3.9250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1411 5.6154 4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 4.2825 2.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 1.9582 -1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5820 2.4395 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -1.3096 -3.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0269 -1.0530 -3.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -0.3938 -5.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3178 -1.1425 -6.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -1.5518 -6.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0657 -2.3238 -7.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -0.5074 -6.4004 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1761 -1.0513 -5.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 -1.1360 -6.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 0.7715 -5.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0472 1.9031 -6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.9492 -4.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 0.9241 -5.3183 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4283 1.5998 -6.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 2.7802 -5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -2.8054 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 -3.2333 -2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -2.6977 -1.0995 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9836 -7.3014 8.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -5.7553 8.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 -7.3594 8.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -7.5508 6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 -7.8371 6.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 -5.5758 5.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -7.4271 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -6.5205 4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -7.7391 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -2.5406 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -3.6919 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -4.3622 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -2.6163 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -3.2333 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -1.4770 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -1.3288 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 -2.7656 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -4.2480 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.7975 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -2.1464 4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -3.2812 5.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -2.9117 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 -2.2620 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -3.7064 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4001 0.7403 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 3.5457 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 5.4093 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7759 3.4056 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.0271 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 2.2860 3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 1.2326 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1124 1.8408 -6.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2805 3.4221 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3814 -4.3193 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -3.2202 -0.4584 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 6
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
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20 21 1 0
21 22 1 0
22 23 1 6
22 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
17 29 1 0
29 30 1 0
29 31 2 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
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39 40 1 0
40 41 1 0
41 42 2 0
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43 44 2 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
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49 50 1 0
50 51 1 0
39 52 1 0
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78 68 1 0
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63 54 1 0
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2 87 1 0
2 88 1 0
3 89 1 6
4 90 1 0
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11 92 1 0
16 93 1 0
16 94 1 0
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17 96 1 6
18 97 1 0
18 98 1 0
19 99 1 0
19100 1 0
20101 1 0
20102 1 0
21103 1 0
21104 1 0
23105 1 0
23106 1 0
23107 1 0
24108 1 0
28109 1 0
30110 1 0
30111 1 0
30112 1 0
31113 1 0
32114 1 1
33115 1 1
35116 1 1
37117 1 6
38118 1 0
38119 1 0
38120 1 0
39121 1 6
45122 1 0
45123 1 0
45124 1 0
46125 1 0
47126 1 0
48127 1 0
51128 1 0
51129 1 0
51130 1 0
52131 1 1
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57136 1 0
58137 1 1
60138 1 0
60139 1 0
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70149 1 1
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71151 1 0
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81166 1 0
82167 1 0
82168 1 0
83169 1 1
M END
PDB for NP0011948 (PA-46101 B)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 0.042 -6.790 8.093 0.00 0.00 C+0 HETATM 2 C UNK 0 0.602 -7.030 6.730 0.00 0.00 C+0 HETATM 3 C UNK 0 0.600 -5.898 5.791 0.00 0.00 C+0 HETATM 4 C UNK 0 1.149 -6.443 4.440 0.00 0.00 C+0 HETATM 5 C UNK 0 0.783 -5.397 3.372 0.00 0.00 C+0 HETATM 6 O UNK 0 1.872 -5.616 2.441 0.00 0.00 O+0 HETATM 7 C UNK 0 1.387 -5.239 1.199 0.00 0.00 C+0 HETATM 8 O UNK 0 2.134 -4.828 0.307 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.090 -5.466 1.295 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.313 -5.934 2.502 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.247 -6.754 3.140 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.909 -5.183 0.230 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.049 -4.539 -0.056 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.253 -4.926 0.207 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.028 -3.236 -0.750 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.745 -3.467 -2.124 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.943 -2.277 -0.054 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.026 -2.313 1.430 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.708 -2.340 2.107 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.663 -3.296 3.322 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.432 -3.233 4.092 0.00 0.00 C+0 HETATM 22 C UNK 0 0.783 -4.038 3.810 0.00 0.00 C+0 HETATM 23 C UNK 0 1.690 -3.205 2.828 0.00 0.00 C+0 HETATM 24 C UNK 0 1.614 -3.906 5.040 0.00 0.00 C+0 HETATM 25 C UNK 0 1.547 -4.789 6.008 0.00 0.00 C+0 HETATM 26 C UNK 0 2.398 -4.685 7.165 0.00 0.00 C+0 HETATM 27 O UNK 0 2.431 -5.467 8.151 0.00 0.00 O+0 HETATM 28 O UNK 0 3.303 -3.580 7.202 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.885 -0.932 -0.683 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.103 -0.092 -0.842 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.725 -0.468 -1.106 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.501 -1.253 -0.960 0.00 0.00 C+0 HETATM 33 C UNK 0 0.723 -0.710 -1.686 0.00 0.00 C+0 HETATM 34 O UNK 0 0.607 0.626 -1.760 0.00 0.00 O+0 HETATM 35 C UNK 0 1.139 1.439 -0.811 0.00 0.00 C+0 HETATM 36 O UNK 0 0.322 2.412 -0.335 0.00 0.00 O+0 HETATM 37 C UNK 0 0.413 3.646 -0.962 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.477 4.608 -0.228 0.00 0.00 C+0 HETATM 39 C UNK 0 1.812 4.210 -0.924 0.00 0.00 C+0 HETATM 40 O UNK 0 1.965 5.415 -0.242 0.00 0.00 O+0 HETATM 41 C UNK 0 2.514 6.526 -0.883 0.00 0.00 C+0 HETATM 42 O UNK 0 2.859 6.387 -2.080 0.00 0.00 O+0 HETATM 43 C UNK 0 2.712 7.820 -0.256 0.00 0.00 C+0 HETATM 44 C UNK 0 3.888 8.088 0.420 0.00 0.00 C+0 HETATM 45 C UNK 0 4.950 7.029 0.540 0.00 0.00 C+0 HETATM 46 C UNK 0 4.103 9.322 0.997 0.00 0.00 C+0 HETATM 47 C UNK 0 3.116 10.309 0.891 0.00 0.00 C+0 HETATM 48 C UNK 0 1.967 10.022 0.221 0.00 0.00 C+0 HETATM 49 C UNK 0 1.739 8.775 -0.366 0.00 0.00 C+0 HETATM 50 O UNK 0 0.551 8.568 -1.024 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.513 9.425 -1.218 0.00 0.00 C+0 HETATM 52 C UNK 0 2.740 3.159 -0.243 0.00 0.00 C+0 HETATM 53 O UNK 0 2.110 2.872 0.929 0.00 0.00 O+0 HETATM 54 C UNK 0 2.712 3.075 2.119 0.00 0.00 C+0 HETATM 55 C UNK 0 2.639 2.057 3.158 0.00 0.00 C+0 HETATM 56 C UNK 0 1.277 1.881 3.809 0.00 0.00 C+0 HETATM 57 O UNK 0 1.528 1.178 5.013 0.00 0.00 O+0 HETATM 58 C UNK 0 0.662 3.208 4.109 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.335 3.467 3.205 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.548 3.799 3.743 0.00 0.00 C+0 HETATM 61 C UNK 0 1.776 4.241 3.925 0.00 0.00 C+0 HETATM 62 C UNK 0 1.141 5.615 4.215 0.00 0.00 C+0 HETATM 63 O UNK 0 2.144 4.282 2.609 0.00 0.00 O+0 HETATM 64 C UNK 0 2.547 1.958 -1.166 0.00 0.00 C+0 HETATM 65 O UNK 0 2.582 2.439 -2.466 0.00 0.00 O+0 HETATM 66 C UNK 0 1.017 -1.310 -3.003 0.00 0.00 C+0 HETATM 67 O UNK 0 0.027 -1.053 -3.956 0.00 0.00 O+0 HETATM 68 C UNK 0 0.436 -0.394 -5.078 0.00 0.00 C+0 HETATM 69 O UNK 0 0.318 -1.143 -6.218 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.971 -1.552 -6.403 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.066 -2.324 -7.719 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.022 -0.507 -6.400 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.176 -1.051 -5.809 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.242 -1.136 -6.702 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.698 0.772 -5.692 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.047 1.903 -6.658 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.543 0.949 -4.592 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.261 0.924 -5.318 0.00 0.00 C+0 HETATM 79 O UNK 0 0.428 1.600 -6.314 0.00 0.00 O+0 HETATM 80 C UNK 0 0.998 2.780 -5.897 0.00 0.00 C+0 HETATM 81 C UNK 0 1.155 -2.805 -2.772 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.300 -3.233 -2.494 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.697 -2.698 -1.099 0.00 0.00 C+0 HETATM 84 H UNK 0 -0.984 -7.301 8.198 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.178 -5.755 8.357 0.00 0.00 H+0 HETATM 86 H UNK 0 0.654 -7.359 8.830 0.00 0.00 H+0 HETATM 87 H UNK 0 1.613 -7.551 6.781 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.043 -7.837 6.252 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.456 -5.576 5.644 0.00 0.00 H+0 HETATM 90 H UNK 0 0.752 -7.427 4.224 0.00 0.00 H+0 HETATM 91 H UNK 0 2.240 -6.521 4.589 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.156 -7.739 3.264 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.811 -2.541 -2.683 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.808 -3.692 -1.798 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.400 -4.362 -2.613 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.010 -2.616 -0.339 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.569 -3.233 1.759 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.666 -1.477 1.814 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.382 -1.329 2.416 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.011 -2.766 1.427 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.121 -4.248 3.083 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.473 -2.797 3.963 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.084 -2.146 4.040 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.699 -3.281 5.200 0.00 0.00 H+0 HETATM 105 H UNK 0 1.203 -2.912 1.935 0.00 0.00 H+0 HETATM 106 H UNK 0 1.888 -2.262 3.411 0.00 0.00 H+0 HETATM 107 H UNK 0 2.673 -3.706 2.757 0.00 0.00 H+0 HETATM 108 H UNK 0 2.310 -3.080 5.204 0.00 0.00 H+0 HETATM 109 H UNK 0 4.291 -3.725 7.049 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.061 0.536 -1.752 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.043 -0.711 -0.794 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.155 0.589 0.042 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.678 0.538 -1.581 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.184 -1.003 0.132 0.00 0.00 H+0 HETATM 115 H UNK 0 1.568 -1.028 -0.971 0.00 0.00 H+0 HETATM 116 H UNK 0 1.400 0.740 0.054 0.00 0.00 H+0 HETATM 117 H UNK 0 0.042 3.546 -1.992 0.00 0.00 H+0 HETATM 118 H UNK 0 0.100 5.409 0.291 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.133 4.079 0.515 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.182 5.101 -0.950 0.00 0.00 H+0 HETATM 121 H UNK 0 2.151 4.326 -1.960 0.00 0.00 H+0 HETATM 122 H UNK 0 4.553 6.051 0.189 0.00 0.00 H+0 HETATM 123 H UNK 0 5.382 7.000 1.547 0.00 0.00 H+0 HETATM 124 H UNK 0 5.781 7.363 -0.143 0.00 0.00 H+0 HETATM 125 H UNK 0 5.008 9.550 1.530 0.00 0.00 H+0 HETATM 126 H UNK 0 3.334 11.258 1.360 0.00 0.00 H+0 HETATM 127 H UNK 0 1.226 10.802 0.157 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.392 9.852 -2.262 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.565 10.287 -0.545 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.478 8.867 -1.287 0.00 0.00 H+0 HETATM 131 H UNK 0 3.724 3.577 -0.235 0.00 0.00 H+0 HETATM 132 H UNK 0 3.776 3.406 1.910 0.00 0.00 H+0 HETATM 133 H UNK 0 2.930 1.027 2.850 0.00 0.00 H+0 HETATM 134 H UNK 0 3.349 2.286 3.996 0.00 0.00 H+0 HETATM 135 H UNK 0 0.643 1.233 3.170 0.00 0.00 H+0 HETATM 136 H UNK 0 2.438 1.365 5.360 0.00 0.00 H+0 HETATM 137 H UNK 0 0.359 3.274 5.158 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.545 4.706 4.385 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.246 4.079 2.897 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.051 3.011 4.303 0.00 0.00 H+0 HETATM 141 H UNK 0 2.622 4.067 4.578 0.00 0.00 H+0 HETATM 142 H UNK 0 0.415 5.845 3.393 0.00 0.00 H+0 HETATM 143 H UNK 0 1.909 6.391 4.327 0.00 0.00 H+0 HETATM 144 H UNK 0 0.555 5.505 5.131 0.00 0.00 H+0 HETATM 145 H UNK 0 3.248 1.152 -0.991 0.00 0.00 H+0 HETATM 146 H UNK 0 2.653 1.692 -3.127 0.00 0.00 H+0 HETATM 147 H UNK 0 2.007 -0.951 -3.324 0.00 0.00 H+0 HETATM 148 H UNK 0 1.541 -0.162 -4.986 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.204 -2.299 -5.579 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.897 -3.043 -7.669 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.336 -1.549 -8.477 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.106 -2.758 -8.002 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.321 -0.304 -7.472 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.547 -0.144 -7.113 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.115 -1.511 -6.132 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.063 -1.821 -7.539 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.112 1.841 -6.979 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.856 2.895 -6.219 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.401 1.828 -7.572 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.481 0.743 -4.842 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.197 1.534 -4.398 0.00 0.00 H+0 HETATM 162 H UNK 0 1.519 3.328 -6.692 0.00 0.00 H+0 HETATM 163 H UNK 0 0.281 3.422 -5.394 0.00 0.00 H+0 HETATM 164 H UNK 0 1.806 2.571 -5.127 0.00 0.00 H+0 HETATM 165 H UNK 0 1.806 -3.002 -1.923 0.00 0.00 H+0 HETATM 166 H UNK 0 1.444 -3.345 -3.696 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.884 -2.736 -3.283 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.381 -4.319 -2.490 0.00 0.00 H+0 HETATM 169 H UNK 0 0.079 -3.220 -0.458 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 25 89 CONECT 4 3 5 90 91 CONECT 5 4 6 10 22 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 12 CONECT 10 9 11 5 CONECT 11 10 92 CONECT 12 9 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 83 CONECT 16 15 93 94 95 CONECT 17 15 18 29 96 CONECT 18 17 19 97 98 CONECT 19 18 20 99 100 CONECT 20 19 21 101 102 CONECT 21 20 22 103 104 CONECT 22 21 23 24 5 CONECT 23 22 105 106 107 CONECT 24 22 25 108 CONECT 25 24 26 3 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 109 CONECT 29 17 30 31 CONECT 30 29 110 111 112 CONECT 31 29 32 113 CONECT 32 31 33 83 114 CONECT 33 32 34 66 115 CONECT 34 33 35 CONECT 35 34 36 64 116 CONECT 36 35 37 CONECT 37 36 38 39 117 CONECT 38 37 118 119 120 CONECT 39 37 40 52 121 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 49 CONECT 44 43 45 46 CONECT 45 44 122 123 124 CONECT 46 44 47 125 CONECT 47 46 48 126 CONECT 48 47 49 127 CONECT 49 48 50 43 CONECT 50 49 51 CONECT 51 50 128 129 130 CONECT 52 39 53 64 131 CONECT 53 52 54 CONECT 54 53 55 63 132 CONECT 55 54 56 133 134 CONECT 56 55 57 58 135 CONECT 57 56 136 CONECT 58 56 59 61 137 CONECT 59 58 60 CONECT 60 59 138 139 140 CONECT 61 58 62 63 141 CONECT 62 61 142 143 144 CONECT 63 61 54 CONECT 64 52 65 35 145 CONECT 65 64 146 CONECT 66 33 67 81 147 CONECT 67 66 68 CONECT 68 67 69 78 148 CONECT 69 68 70 CONECT 70 69 71 72 149 CONECT 71 70 150 151 152 CONECT 72 70 73 75 153 CONECT 73 72 74 CONECT 74 73 154 155 156 CONECT 75 72 76 77 78 CONECT 76 75 157 158 159 CONECT 77 75 160 CONECT 78 75 79 68 161 CONECT 79 78 80 CONECT 80 79 162 163 164 CONECT 81 66 82 165 166 CONECT 82 81 83 167 168 CONECT 83 82 32 15 169 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 11 CONECT 93 16 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 21 CONECT 105 23 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 28 CONECT 110 30 CONECT 111 30 CONECT 112 30 CONECT 113 31 CONECT 114 32 CONECT 115 33 CONECT 116 35 CONECT 117 37 CONECT 118 38 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 45 CONECT 123 45 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 51 CONECT 129 51 CONECT 130 51 CONECT 131 52 CONECT 132 54 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 62 CONECT 144 62 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 68 CONECT 149 70 CONECT 150 71 CONECT 151 71 CONECT 152 71 CONECT 153 72 CONECT 154 74 CONECT 155 74 CONECT 156 74 CONECT 157 76 CONECT 158 76 CONECT 159 76 CONECT 160 77 CONECT 161 78 CONECT 162 80 CONECT 163 80 CONECT 164 80 CONECT 165 81 CONECT 166 81 CONECT 167 82 CONECT 168 82 CONECT 169 83 MASTER 0 0 0 0 0 0 0 0 169 0 354 0 END SMILES for NP0011948 (PA-46101 B)[H]OC(=O)C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[C@]4([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C(C([H])=C([H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]5([H])O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]5([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]3(C(=O)OC3=C(O[H])[C@]2(OC3=O)C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0011948 (PA-46101 B)InChI=1S/C61H86O22/c1-14-33-26-61-49(64)48(54(68)83-61)82-57(69)59(8)36(19-15-16-23-58(61,7)27-35(33)52(65)66)29(3)24-34-37(59)21-22-40(78-56-51(74-13)60(9,70)50(73-12)32(6)77-56)46(34)81-55-43(63)47(79-41-25-38(62)44(72-11)30(4)75-41)45(31(5)76-55)80-53(67)42-28(2)18-17-20-39(42)71-10/h17-18,20,24,27,30-34,36-38,40-41,43-47,50-51,55-56,62-64,70H,14-16,19,21-23,25-26H2,1-13H3,(H,65,66)/t30-,31-,32+,33+,34-,36-,37-,38+,40+,41+,43-,44+,45+,46-,47-,50+,51+,55-,56+,58-,59-,60+,61+/m0/s1 3D Structure for NP0011948 (PA-46101 B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1171.3370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1170.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,6S,11S,14S,15S,16R,19S,20R)-3-ethyl-26-hydroxy-16-{[(2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy}-15-{[(2S,3S,4S,5R,6S)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,6S,11S,14S,15S,16R,19S,20R)-3-ethyl-26-hydroxy-16-{[(2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy}-15-{[(2S,3S,4S,5R,6S)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1CC23OC(=O)C(OC(=O)C4(C)C5CCC(OC6OC(C)C(OC)C(C)(O)C6OC)C(OC6OC(C)C(OC(=O)C7=C(C)C=CC=C7OC)C(OC7CC(O)C(OC)C(C)O7)C6O)C5C=C(C)C4CCCCC2(C)C=C1C(O)=O)=C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H86O22/c1-14-33-26-61-49(64)48(54(68)83-61)82-57(69)59(8)36(19-15-16-23-58(61,7)27-35(33)52(65)66)29(3)24-34-37(59)21-22-40(78-56-51(74-13)60(9,70)50(73-12)32(6)77-56)46(34)81-55-43(63)47(79-41-25-38(62)44(72-11)30(4)75-41)45(31(5)76-55)80-53(67)42-28(2)18-17-20-39(42)71-10/h17-18,20,24,27,30-34,36-38,40-41,43-47,50-51,55-56,62-64,70H,14-16,19,21-23,25-26H2,1-13H3,(H,65,66) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VWAVLHBQMIPOES-UHFFFAOYSA-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 | NPA021313 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 54695505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
