Showing NP-Card for manadosterol A (NP0036939)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:59:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | manadosterol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Manadosterol A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. manadosterol A is found in Lissodendryx fibrosa. It was first documented in 2012 (Ushiyama, S., et al.). Based on a literature review very few articles have been published on Manadosterol A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036939 (manadosterol A)
Mrv1652306202121593D
168171 0 0 0 0 999 V2000
-2.2549 -2.1893 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -2.0217 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -2.9772 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -2.4748 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2251 -2.9623 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.9900 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.9263 1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5686 -0.0779 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 0.7856 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.2656 3.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3231 1.4774 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 0.3874 4.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6576 0.1936 6.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3788 0.0270 7.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8484 -0.0841 7.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8973 0.1734 8.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6850 -0.7324 9.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7514 -0.5104 10.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5180 -1.4379 11.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -0.9207 12.7928 S 0 0 2 0 0 6 0 0 0 0 0 0
-3.4630 -0.4048 12.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.1253 13.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.1016 13.3507 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.1665 -0.7411 9.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2535 -0.6319 10.9005 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6859 -0.4530 10.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5534 -1.1720 11.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8604 -0.8866 8.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1354 -0.4436 8.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3491 -1.5163 8.2967 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.8450 -2.5023 7.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4630 -0.7115 7.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5138 -2.0056 9.6635 O 0 5 0 0 0 1 0 0 0 0 0 0
-8.8215 -0.2782 7.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4592 0.1555 8.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5553 1.6512 8.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -0.0511 7.5027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5118 0.7492 6.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3695 0.5634 5.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9900 0.8554 5.7857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8777 2.3592 6.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -0.6888 -0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1528 -0.2603 -0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3398 -0.1077 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6142 0.6826 -2.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 0.0548 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.7606 -4.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4530 1.4569 -4.7564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9060 2.1431 -6.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3223 1.6309 -6.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2420 2.3997 -7.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5999 2.5878 -8.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5414 3.2303 -9.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8978 3.2754 -10.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 4.2861 -11.1633 S 0 0 1 0 0 6 0 0 0 0 0 0
1.8571 5.4197 -10.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 4.6276 -12.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 3.4820 -10.8195 O 0 5 0 0 0 1 0 0 0 0 0 0
4.8466 2.3898 -9.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7883 2.8164 -10.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0308 1.9009 -10.9976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5642 0.5942 -11.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -0.2787 -12.4716 S 0 0 2 0 0 6 0 0 0 0 0 0
6.5469 -1.4920 -12.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.5119 -11.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 0.5603 -13.6670 O 0 5 0 0 0 1 0 0 0 0 0 0
7.8138 1.8503 -9.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3872 3.1319 -9.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8218 3.2700 -8.6543 S 0 0 2 0 0 6 0 0 0 0 0 0
10.8171 3.0363 -9.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8026 2.2647 -7.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 4.6441 -8.1522 O 0 5 0 0 0 1 0 0 0 0 0 0
6.8699 1.4418 -8.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5862 2.3193 -8.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9971 3.7262 -7.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.6396 -7.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2010 1.3810 -5.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2112 0.7261 -4.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8911 1.5111 -4.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1449 2.8751 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 3.9463 -7.6125 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.9608 -5.2007 -2.9341 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.4889 5.7392 -1.7627 Na 0 3 0 0 0 15 0 0 0 0 0 0
0.3897 -9.0756 -7.5036 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.8135 -2.7623 0.1919 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.9315 -1.3692 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -3.1230 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -2.2166 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -3.9989 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -4.0566 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -2.5687 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -2.6505 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -2.6289 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -2.6892 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -4.0863 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -0.6870 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -0.2106 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 1.2475 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.2700 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 1.8282 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.2450 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 0.5664 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.6087 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.6899 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 1.0530 6.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 0.8943 8.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.8610 7.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -1.1222 6.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 1.2074 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -1.7882 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.5544 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 0.5163 10.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1979 -1.7888 9.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0317 0.2103 11.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1977 -1.5223 11.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.5960 10.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3539 -1.4533 10.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7956 -1.9814 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6496 -1.0400 7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2623 0.5660 7.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3044 1.8284 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8458 2.2796 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 2.0419 9.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.1124 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6162 1.8169 6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 0.4436 5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.4662 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 1.2147 4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 2.6781 6.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.9813 5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.6212 6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 0.0985 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.7056 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.9803 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -1.1032 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.3918 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 1.6994 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -0.0532 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 0.6854 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.9341 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.2754 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.7166 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 2.2048 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.8867 -6.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.2326 -5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.6138 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 3.4005 -6.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 1.6231 -8.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 3.2069 -8.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 4.2517 -9.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.3680 -9.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 2.7597 -11.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 3.8597 -10.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6736 2.3077 -11.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6093 1.1003 -9.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 0.3982 -8.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 1.4577 -7.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 3.6542 -7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 4.3302 -8.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 4.3187 -7.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 0.6427 -7.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 2.3152 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.7135 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.6340 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -0.2975 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 3.4543 -4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 2.7384 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 3.5065 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
47 45 1 0 0 0 0
45 44 1 0 0 0 0
10 12 1 0 0 0 0
4 3 1 0 0 0 0
67 68 1 0 0 0 0
3 2 2 0 0 0 0
74 75 1 1 0 0 0
2 42 1 0 0 0 0
51147 1 1 0 0 0
35 24 1 0 0 0 0
79 80 1 1 0 0 0
7 8 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 1 0 0 0
8 9 2 0 0 0 0
16109 1 1 0 0 0
37 38 1 0 0 0 0
35 36 1 1 0 0 0
9 10 1 0 0 0 0
28 29 1 0 0 0 0
16 15 1 0 0 0 0
61 62 1 0 0 0 0
42 43 1 0 0 0 0
59151 1 6 0 0 0
40 39 1 0 0 0 0
53 54 1 0 0 0 0
43 44 1 0 0 0 0
76161 1 6 0 0 0
67 61 1 0 0 0 0
50146 1 6 0 0 0
39 38 1 0 0 0 0
45 46 1 0 0 0 0
40 15 1 0 0 0 0
12103 1 6 0 0 0
28 26 1 0 0 0 0
15108 1 6 0 0 0
28 34 1 0 0 0 0
37124 1 6 0 0 0
67 73 1 0 0 0 0
24113 1 6 0 0 0
61 60 1 0 0 0 0
26 27 1 0 0 0 0
60 59 1 0 0 0 0
18 19 1 0 0 0 0
74 73 1 0 0 0 0
2 1 1 0 0 0 0
74 59 1 0 0 0 0
4 5 1 1 0 0 0
26 25 1 0 0 0 0
4 6 1 0 0 0 0
35 37 1 0 0 0 0
68 69 1 0 0 0 0
24 18 1 0 0 0 0
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15 14 1 0 0 0 0
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62 63 1 0 0 0 0
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63 66 1 6 0 0 0
53 52 1 0 0 0 0
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29 30 1 0 0 0 0
76 51 1 0 0 0 0
30 33 1 1 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
54 55 1 0 0 0 0
12 40 1 0 0 0 0
55 58 1 6 0 0 0
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19 20 1 0 0 0 0
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20 23 1 1 0 0 0
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18 17 1 0 0 0 0
69 70 2 0 0 0 0
79 50 1 0 0 0 0
69 71 2 0 0 0 0
42 7 1 0 0 0 0
63 64 2 0 0 0 0
17 16 1 0 0 0 0
63 65 2 0 0 0 0
37 16 1 0 0 0 0
30 31 2 0 0 0 0
25 24 1 0 0 0 0
30 32 2 0 0 0 0
35 34 1 0 0 0 0
20 21 2 0 0 0 0
50 49 1 0 0 0 0
20 22 2 0 0 0 0
49 48 1 0 0 0 0
55 56 2 0 0 0 0
48 47 1 0 0 0 0
55 57 2 0 0 0 0
47 79 1 0 0 0 0
47141 1 6 0 0 0
28118 1 1 0 0 0
26116 1 6 0 0 0
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17110 1 0 0 0 0
17111 1 0 0 0 0
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38125 1 0 0 0 0
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14107 1 0 0 0 0
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13105 1 0 0 0 0
42132 1 6 0 0 0
7 96 1 1 0 0 0
3 89 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 1 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
67155 1 6 0 0 0
61154 1 6 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
73156 1 0 0 0 0
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53150 1 1 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
77162 1 0 0 0 0
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78164 1 0 0 0 0
78165 1 0 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
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75158 1 0 0 0 0
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75160 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
27117 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
M CHG 8 23 -1 33 -1 58 -1 66 -1 72 -1 81 1 82 1 83 1
M CHG 2 84 1 85 1
M END
3D MOL for NP0036939 (manadosterol A)
RDKit 3D
168171 0 0 0 0 0 0 0 0999 V2000
-2.2549 -2.1893 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -2.0217 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -2.9772 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -2.4748 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2251 -2.9623 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.9900 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.9263 1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5686 -0.0779 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 0.7856 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.2656 3.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3231 1.4774 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 0.3874 4.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6576 0.1936 6.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 0.0270 7.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -0.0841 7.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8973 0.1734 8.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6850 -0.7324 9.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 -0.5104 10.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5180 -1.4379 11.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -0.9207 12.7928 S 0 0 2 0 0 6 0 0 0 0 0 0
-3.4630 -0.4048 12.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.1253 13.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.1016 13.3507 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.1665 -0.7411 9.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2535 -0.6319 10.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6859 -0.4530 10.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5534 -1.1720 11.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8604 -0.8866 8.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1354 -0.4436 8.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3491 -1.5163 8.2967 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.8450 -2.5023 7.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4630 -0.7115 7.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5138 -2.0056 9.6635 O 0 0 0 0 0 1 0 0 0 0 0 0
-8.8215 -0.2782 7.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 0.1555 8.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5553 1.6512 8.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -0.0511 7.5027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5118 0.7492 6.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 0.5634 5.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 0.8554 5.7857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8777 2.3592 6.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -0.6888 -0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1528 -0.2603 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 -0.1077 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 0.6826 -2.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 0.0548 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.7606 -4.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4530 1.4569 -4.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 2.1431 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 1.6309 -6.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2420 2.3997 -7.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5999 2.5878 -8.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 3.2303 -9.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8978 3.2754 -10.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 4.2861 -11.1633 S 0 0 1 0 0 6 0 0 0 0 0 0
1.8571 5.4197 -10.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 4.6276 -12.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 3.4820 -10.8195 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8466 2.3898 -9.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7883 2.8164 -10.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0308 1.9009 -10.9976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5642 0.5942 -11.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -0.2787 -12.4716 S 0 0 2 0 0 6 0 0 0 0 0 0
6.5469 -1.4920 -12.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.5119 -11.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 0.5603 -13.6670 O 0 0 0 0 0 1 0 0 0 0 0 0
7.8138 1.8503 -9.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3872 3.1319 -9.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8218 3.2700 -8.6543 S 0 0 2 0 0 6 0 0 0 0 0 0
10.8171 3.0363 -9.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8026 2.2647 -7.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 4.6441 -8.1522 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8699 1.4418 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 2.3193 -8.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9971 3.7262 -7.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.6396 -7.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2010 1.3810 -5.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 0.7261 -4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 1.5111 -4.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1449 2.8751 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 3.9463 -7.6125 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.9608 -5.2007 -2.9341 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.4889 5.7392 -1.7627 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.3897 -9.0756 -7.5036 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.8135 -2.7623 0.1919 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.9315 -1.3692 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2618 -2.6505 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -2.6289 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -2.6892 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -4.0863 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -0.6870 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -0.2106 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 1.2475 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.2700 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 1.8282 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.2450 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 0.5664 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.6087 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.6899 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 1.0530 6.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 0.8943 8.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.8610 7.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -1.1222 6.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 1.2074 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -1.7882 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.5544 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 0.5163 10.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1979 -1.7888 9.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0317 0.2103 11.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1977 -1.5223 11.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.5960 10.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3539 -1.4533 10.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7956 -1.9814 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6496 -1.0400 7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2623 0.5660 7.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3044 1.8284 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8458 2.2796 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 2.0419 9.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.1124 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6162 1.8169 6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 0.4436 5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.4662 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 1.2147 4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 2.6781 6.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.9813 5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.6212 6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 0.0985 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.7056 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.9803 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -1.1032 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.3918 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 1.6994 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -0.0532 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 0.6854 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.9341 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.2754 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.7166 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 2.2048 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.8867 -6.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.2326 -5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.6138 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 3.4005 -6.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 1.6231 -8.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 3.2069 -8.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 4.2517 -9.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.3680 -9.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 2.7597 -11.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 3.8597 -10.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6736 2.3077 -11.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6093 1.1003 -9.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 0.3982 -8.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 1.4577 -7.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 3.6542 -7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 4.3302 -8.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 4.3187 -7.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 0.6427 -7.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 2.3152 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.7135 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.6340 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -0.2975 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 3.4543 -4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 2.7384 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 3.5065 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0
47 45 1 0
45 44 1 0
10 12 1 0
4 3 1 0
67 68 1 0
3 2 2 0
74 75 1 1
2 42 1 0
51147 1 1
35 24 1 0
79 80 1 1
7 8 1 0
10 11 1 0
40 41 1 1
8 9 2 0
16109 1 1
37 38 1 0
35 36 1 1
9 10 1 0
28 29 1 0
16 15 1 0
61 62 1 0
42 43 1 0
59151 1 6
40 39 1 0
53 54 1 0
43 44 1 0
76161 1 6
67 61 1 0
50146 1 6
39 38 1 0
45 46 1 0
40 15 1 0
12103 1 6
28 26 1 0
15108 1 6
28 34 1 0
37124 1 6
67 73 1 0
24113 1 6
61 60 1 0
26 27 1 0
60 59 1 0
18 19 1 0
74 73 1 0
2 1 1 0
74 59 1 0
4 5 1 1
26 25 1 0
4 6 1 0
35 37 1 0
68 69 1 0
24 18 1 0
69 72 1 1
15 14 1 0
74 76 1 0
62 63 1 0
59 53 1 0
63 66 1 6
53 52 1 0
52 51 1 0
29 30 1 0
76 51 1 0
30 33 1 1
14 13 1 0
13 12 1 0
54 55 1 0
12 40 1 0
55 58 1 6
76 77 1 0
51 50 1 0
19 20 1 0
78 77 1 0
20 23 1 1
78 79 1 0
18 17 1 0
69 70 2 0
79 50 1 0
69 71 2 0
42 7 1 0
63 64 2 0
17 16 1 0
63 65 2 0
37 16 1 0
30 31 2 0
25 24 1 0
30 32 2 0
35 34 1 0
20 21 2 0
50 49 1 0
20 22 2 0
49 48 1 0
55 56 2 0
48 47 1 0
55 57 2 0
47 79 1 0
47141 1 6
28118 1 1
26116 1 6
25114 1 0
25115 1 0
34119 1 0
34120 1 0
18112 1 1
17110 1 0
17111 1 0
39127 1 0
39128 1 0
38125 1 0
38126 1 0
14106 1 0
14107 1 0
13104 1 0
13105 1 0
42132 1 6
7 96 1 1
3 89 1 0
8 97 1 0
9 98 1 0
10 99 1 1
43133 1 0
43134 1 0
44135 1 0
44136 1 0
67155 1 6
61154 1 6
60152 1 0
60153 1 0
73156 1 0
73157 1 0
53150 1 1
52148 1 0
52149 1 0
77162 1 0
77163 1 0
78164 1 0
78165 1 0
49144 1 0
49145 1 0
48142 1 0
48143 1 0
45137 1 1
75158 1 0
75159 1 0
75160 1 0
80166 1 0
80167 1 0
80168 1 0
11100 1 0
11101 1 0
11102 1 0
41129 1 0
41130 1 0
41131 1 0
36121 1 0
36122 1 0
36123 1 0
46138 1 0
46139 1 0
46140 1 0
27117 1 0
1 86 1 0
1 87 1 0
1 88 1 0
5 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
6 95 1 0
M CHG 8 23 -1 33 -1 58 -1 66 -1 72 -1 81 1 82 1 83 1
M CHG 2 84 1 85 1
M END
3D SDF for NP0036939 (manadosterol A)
Mrv1652306202121593D
168171 0 0 0 0 999 V2000
-2.2549 -2.1893 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -2.0217 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -2.9772 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -2.4748 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2251 -2.9623 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.9900 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.9263 1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5686 -0.0779 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 0.7856 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.2656 3.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3231 1.4774 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 0.3874 4.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6576 0.1936 6.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3788 0.0270 7.3891 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8484 -0.0841 7.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8973 0.1734 8.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6850 -0.7324 9.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7514 -0.5104 10.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5180 -1.4379 11.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -0.9207 12.7928 S 0 0 2 0 0 6 0 0 0 0 0 0
-3.4630 -0.4048 12.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.1253 13.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.1016 13.3507 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.1665 -0.7411 9.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2535 -0.6319 10.9005 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6859 -0.4530 10.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5534 -1.1720 11.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8604 -0.8866 8.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1354 -0.4436 8.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3491 -1.5163 8.2967 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.8450 -2.5023 7.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4630 -0.7115 7.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5138 -2.0056 9.6635 O 0 5 0 0 0 1 0 0 0 0 0 0
-8.8215 -0.2782 7.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4592 0.1555 8.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5553 1.6512 8.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -0.0511 7.5027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5118 0.7492 6.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3695 0.5634 5.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9900 0.8554 5.7857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8777 2.3592 6.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -0.6888 -0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1528 -0.2603 -0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3398 -0.1077 -2.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6142 0.6826 -2.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 0.0548 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.7606 -4.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4530 1.4569 -4.7564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9060 2.1431 -6.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3223 1.6309 -6.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2420 2.3997 -7.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5999 2.5878 -8.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5414 3.2303 -9.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8978 3.2754 -10.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 4.2861 -11.1633 S 0 0 1 0 0 6 0 0 0 0 0 0
1.8571 5.4197 -10.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 4.6276 -12.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 3.4820 -10.8195 O 0 5 0 0 0 1 0 0 0 0 0 0
4.8466 2.3898 -9.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7883 2.8164 -10.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0308 1.9009 -10.9976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5642 0.5942 -11.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -0.2787 -12.4716 S 0 0 2 0 0 6 0 0 0 0 0 0
6.5469 -1.4920 -12.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.5119 -11.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 0.5603 -13.6670 O 0 5 0 0 0 1 0 0 0 0 0 0
7.8138 1.8503 -9.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3872 3.1319 -9.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8218 3.2700 -8.6543 S 0 0 2 0 0 6 0 0 0 0 0 0
10.8171 3.0363 -9.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8026 2.2647 -7.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 4.6441 -8.1522 O 0 5 0 0 0 1 0 0 0 0 0 0
6.8699 1.4418 -8.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5862 2.3193 -8.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9971 3.7262 -7.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.6396 -7.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2010 1.3810 -5.9257 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2112 0.7261 -4.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8911 1.5111 -4.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1449 2.8751 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 3.9463 -7.6125 Na 0 3 0 0 0 15 0 0 0 0 0 0
7.9608 -5.2007 -2.9341 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.4889 5.7392 -1.7627 Na 0 3 0 0 0 15 0 0 0 0 0 0
0.3897 -9.0756 -7.5036 Na 0 3 0 0 0 15 0 0 0 0 0 0
-5.8135 -2.7623 0.1919 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.9315 -1.3692 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -3.1230 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -2.2166 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -3.9989 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -4.0566 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -2.5687 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -2.6505 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -2.6289 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -2.6892 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -4.0863 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -0.6870 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -0.2106 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 1.2475 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.2700 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 1.8282 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.2450 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 0.5664 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.6087 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.6899 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 1.0530 6.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 0.8943 8.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.8610 7.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -1.1222 6.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 1.2074 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -1.7882 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.5544 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 0.5163 10.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1979 -1.7888 9.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0317 0.2103 11.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1977 -1.5223 11.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.5960 10.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3539 -1.4533 10.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7956 -1.9814 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6496 -1.0400 7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2623 0.5660 7.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3044 1.8284 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8458 2.2796 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 2.0419 9.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.1124 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6162 1.8169 6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 0.4436 5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -0.4662 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 1.2147 4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 2.6781 6.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.9813 5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.6212 6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 0.0985 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.7056 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.9803 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -1.1032 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.3918 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 1.6994 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -0.0532 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 0.6854 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.9341 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.2754 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.7166 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 2.2048 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.8867 -6.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.2326 -5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.6138 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 3.4005 -6.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 1.6231 -8.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 3.2069 -8.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 4.2517 -9.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.3680 -9.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 2.7597 -11.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 3.8597 -10.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6736 2.3077 -11.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6093 1.1003 -9.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 0.3982 -8.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 1.4577 -7.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 3.6542 -7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 4.3302 -8.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 4.3187 -7.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 0.6427 -7.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 2.3152 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.7135 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.6340 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -0.2975 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 3.4543 -4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 2.7384 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 3.5065 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
47 45 1 0 0 0 0
45 44 1 0 0 0 0
10 12 1 0 0 0 0
4 3 1 0 0 0 0
67 68 1 0 0 0 0
3 2 2 0 0 0 0
74 75 1 1 0 0 0
2 42 1 0 0 0 0
51147 1 1 0 0 0
35 24 1 0 0 0 0
79 80 1 1 0 0 0
7 8 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 1 0 0 0
8 9 2 0 0 0 0
16109 1 1 0 0 0
37 38 1 0 0 0 0
35 36 1 1 0 0 0
9 10 1 0 0 0 0
28 29 1 0 0 0 0
16 15 1 0 0 0 0
61 62 1 0 0 0 0
42 43 1 0 0 0 0
59151 1 6 0 0 0
40 39 1 0 0 0 0
53 54 1 0 0 0 0
43 44 1 0 0 0 0
76161 1 6 0 0 0
67 61 1 0 0 0 0
50146 1 6 0 0 0
39 38 1 0 0 0 0
45 46 1 0 0 0 0
40 15 1 0 0 0 0
12103 1 6 0 0 0
28 26 1 0 0 0 0
15108 1 6 0 0 0
28 34 1 0 0 0 0
37124 1 6 0 0 0
67 73 1 0 0 0 0
24113 1 6 0 0 0
61 60 1 0 0 0 0
26 27 1 0 0 0 0
60 59 1 0 0 0 0
18 19 1 0 0 0 0
74 73 1 0 0 0 0
2 1 1 0 0 0 0
74 59 1 0 0 0 0
4 5 1 1 0 0 0
26 25 1 0 0 0 0
4 6 1 0 0 0 0
35 37 1 0 0 0 0
68 69 1 0 0 0 0
24 18 1 0 0 0 0
69 72 1 1 0 0 0
15 14 1 0 0 0 0
74 76 1 0 0 0 0
62 63 1 0 0 0 0
59 53 1 0 0 0 0
63 66 1 6 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
29 30 1 0 0 0 0
76 51 1 0 0 0 0
30 33 1 1 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
54 55 1 0 0 0 0
12 40 1 0 0 0 0
55 58 1 6 0 0 0
76 77 1 0 0 0 0
51 50 1 0 0 0 0
19 20 1 0 0 0 0
78 77 1 0 0 0 0
20 23 1 1 0 0 0
78 79 1 0 0 0 0
18 17 1 0 0 0 0
69 70 2 0 0 0 0
79 50 1 0 0 0 0
69 71 2 0 0 0 0
42 7 1 0 0 0 0
63 64 2 0 0 0 0
17 16 1 0 0 0 0
63 65 2 0 0 0 0
37 16 1 0 0 0 0
30 31 2 0 0 0 0
25 24 1 0 0 0 0
30 32 2 0 0 0 0
35 34 1 0 0 0 0
20 21 2 0 0 0 0
50 49 1 0 0 0 0
20 22 2 0 0 0 0
49 48 1 0 0 0 0
55 56 2 0 0 0 0
48 47 1 0 0 0 0
55 57 2 0 0 0 0
47 79 1 0 0 0 0
47141 1 6 0 0 0
28118 1 1 0 0 0
26116 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
18112 1 1 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
42132 1 6 0 0 0
7 96 1 1 0 0 0
3 89 1 0 0 0 0
8 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 1 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
67155 1 6 0 0 0
61154 1 6 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
73156 1 0 0 0 0
73157 1 0 0 0 0
53150 1 1 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
77162 1 0 0 0 0
77163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
45137 1 1 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
27117 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
M CHG 8 23 -1 33 -1 58 -1 66 -1 72 -1 81 1 82 1 83 1
M CHG 2 84 1 85 1
M END
> <DATABASE_ID>
NP0036939
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(\[H])[C@@]5([H])[C@]([H])(C(=C([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@]7([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]8([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O21S5.5Na/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7;;;;;/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5/b13-11-;;;;;/t29-,30-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;;/m1...../s1
> <INCHI_KEY>
XDFYDGOBWUFTDP-MMCNXTPJSA-I
> <FORMULA>
C54H83Na5O21S5
> <MOLECULAR_WEIGHT>
1343.49
> <EXACT_MASS>
1342.35188696
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
127.22305351521257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
pentasodium (1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3Z)-4-[(1S,5R)-5-[(3R)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
-0.12338475717054508
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
-2.1408739468518156
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5690910291475877
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1851492053175647
> <JCHEM_POLAR_SURFACE_AREA>
352.38
> <JCHEM_REFRACTIVITY>
287.923
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentasodium (1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3Z)-4-[(1S,5R)-5-[(3R)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036939 (manadosterol A)
RDKit 3D
168171 0 0 0 0 0 0 0 0999 V2000
-2.2549 -2.1893 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -2.0217 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -2.9772 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -2.4748 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2251 -2.9623 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.9900 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.9263 1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5686 -0.0779 2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 0.7856 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.2656 3.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3231 1.4774 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 0.3874 4.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6576 0.1936 6.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 0.0270 7.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -0.0841 7.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8973 0.1734 8.1036 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6850 -0.7324 9.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 -0.5104 10.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5180 -1.4379 11.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -0.9207 12.7928 S 0 0 2 0 0 6 0 0 0 0 0 0
-3.4630 -0.4048 12.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.1253 13.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.1016 13.3507 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.1665 -0.7411 9.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2535 -0.6319 10.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6859 -0.4530 10.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5534 -1.1720 11.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8604 -0.8866 8.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1354 -0.4436 8.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3491 -1.5163 8.2967 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.8450 -2.5023 7.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4630 -0.7115 7.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5138 -2.0056 9.6635 O 0 0 0 0 0 1 0 0 0 0 0 0
-8.8215 -0.2782 7.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 0.1555 8.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5553 1.6512 8.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3139 -0.0511 7.5027 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5118 0.7492 6.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 0.5634 5.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 0.8554 5.7857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8777 2.3592 6.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -0.6888 -0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1528 -0.2603 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 -0.1077 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 0.6826 -2.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 0.0548 -1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.7606 -4.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4530 1.4569 -4.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 2.1431 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 1.6309 -6.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2420 2.3997 -7.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5999 2.5878 -8.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 3.2303 -9.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8978 3.2754 -10.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 4.2861 -11.1633 S 0 0 1 0 0 6 0 0 0 0 0 0
1.8571 5.4197 -10.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 4.6276 -12.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 3.4820 -10.8195 O 0 0 0 0 0 1 0 0 0 0 0 0
4.8466 2.3898 -9.7331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7883 2.8164 -10.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0308 1.9009 -10.9976 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5642 0.5942 -11.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -0.2787 -12.4716 S 0 0 2 0 0 6 0 0 0 0 0 0
6.5469 -1.4920 -12.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.5119 -11.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 0.5603 -13.6670 O 0 0 0 0 0 1 0 0 0 0 0 0
7.8138 1.8503 -9.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3872 3.1319 -9.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8218 3.2700 -8.6543 S 0 0 2 0 0 6 0 0 0 0 0 0
10.8171 3.0363 -9.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8026 2.2647 -7.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8080 4.6441 -8.1522 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8699 1.4418 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 2.3193 -8.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9971 3.7262 -7.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.6396 -7.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2010 1.3810 -5.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 0.7261 -4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 1.5111 -4.8226 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1449 2.8751 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4494 3.9463 -7.6125 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.9608 -5.2007 -2.9341 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.4889 5.7392 -1.7627 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.3897 -9.0756 -7.5036 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.8135 -2.7623 0.1919 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.9315 -1.3692 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -3.1230 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -2.2166 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -3.9989 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -4.0566 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -2.5687 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -2.6505 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -2.6289 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -2.6892 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -4.0863 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -0.6870 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -0.2106 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 1.2475 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.2700 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 1.8282 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.2450 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 0.5664 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.6087 4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.6899 5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 1.0530 6.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 0.8943 8.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -0.8610 7.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -1.1222 6.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 1.2074 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -1.7882 9.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.5544 9.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 0.5163 10.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1979 -1.7888 9.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0317 0.2103 11.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1977 -1.5223 11.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9876 0.5960 10.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3539 -1.4533 10.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7956 -1.9814 8.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6496 -1.0400 7.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2623 0.5660 7.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8458 2.2796 8.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 2.0419 9.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.1124 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4009 -0.4662 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 1.2147 4.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 2.6781 6.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.9813 5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 2.6212 6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 0.0985 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.7056 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 -0.9803 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -1.1032 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.3918 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 1.6994 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -0.0532 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 0.6854 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.9341 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.2754 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.7166 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 2.2048 -4.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.8867 -6.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.2326 -5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.6138 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 3.4005 -6.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 1.6231 -8.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 3.2069 -8.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 4.2517 -9.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.3680 -9.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 2.7597 -11.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 3.8597 -10.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6736 2.3077 -11.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6093 1.1003 -9.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 0.3982 -8.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 1.4577 -7.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 3.6542 -7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 4.3302 -8.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 4.3187 -7.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 0.6427 -7.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 2.3152 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.7135 -6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 0.6340 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -0.2975 -5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 3.4543 -4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 2.7384 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 3.5065 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0
47 45 1 0
45 44 1 0
10 12 1 0
4 3 1 0
67 68 1 0
3 2 2 0
74 75 1 1
2 42 1 0
51147 1 1
35 24 1 0
79 80 1 1
7 8 1 0
10 11 1 0
40 41 1 1
8 9 2 0
16109 1 1
37 38 1 0
35 36 1 1
9 10 1 0
28 29 1 0
16 15 1 0
61 62 1 0
42 43 1 0
59151 1 6
40 39 1 0
53 54 1 0
43 44 1 0
76161 1 6
67 61 1 0
50146 1 6
39 38 1 0
45 46 1 0
40 15 1 0
12103 1 6
28 26 1 0
15108 1 6
28 34 1 0
37124 1 6
67 73 1 0
24113 1 6
61 60 1 0
26 27 1 0
60 59 1 0
18 19 1 0
74 73 1 0
2 1 1 0
74 59 1 0
4 5 1 1
26 25 1 0
4 6 1 0
35 37 1 0
68 69 1 0
24 18 1 0
69 72 1 1
15 14 1 0
74 76 1 0
62 63 1 0
59 53 1 0
63 66 1 6
53 52 1 0
52 51 1 0
29 30 1 0
76 51 1 0
30 33 1 1
14 13 1 0
13 12 1 0
54 55 1 0
12 40 1 0
55 58 1 6
76 77 1 0
51 50 1 0
19 20 1 0
78 77 1 0
20 23 1 1
78 79 1 0
18 17 1 0
69 70 2 0
79 50 1 0
69 71 2 0
42 7 1 0
63 64 2 0
17 16 1 0
63 65 2 0
37 16 1 0
30 31 2 0
25 24 1 0
30 32 2 0
35 34 1 0
20 21 2 0
50 49 1 0
20 22 2 0
49 48 1 0
55 56 2 0
48 47 1 0
55 57 2 0
47 79 1 0
47141 1 6
28118 1 1
26116 1 6
25114 1 0
25115 1 0
34119 1 0
34120 1 0
18112 1 1
17110 1 0
17111 1 0
39127 1 0
39128 1 0
38125 1 0
38126 1 0
14106 1 0
14107 1 0
13104 1 0
13105 1 0
42132 1 6
7 96 1 1
3 89 1 0
8 97 1 0
9 98 1 0
10 99 1 1
43133 1 0
43134 1 0
44135 1 0
44136 1 0
67155 1 6
61154 1 6
60152 1 0
60153 1 0
73156 1 0
73157 1 0
53150 1 1
52148 1 0
52149 1 0
77162 1 0
77163 1 0
78164 1 0
78165 1 0
49144 1 0
49145 1 0
48142 1 0
48143 1 0
45137 1 1
75158 1 0
75159 1 0
75160 1 0
80166 1 0
80167 1 0
80168 1 0
11100 1 0
11101 1 0
11102 1 0
41129 1 0
41130 1 0
41131 1 0
36121 1 0
36122 1 0
36123 1 0
46138 1 0
46139 1 0
46140 1 0
27117 1 0
1 86 1 0
1 87 1 0
1 88 1 0
5 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
6 95 1 0
M CHG 8 23 -1 33 -1 58 -1 66 -1 72 -1 81 1 82 1 83 1
M CHG 2 84 1 85 1
M END
PDB for NP0036939 (manadosterol A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.255 -2.189 -2.119 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.746 -2.022 -0.728 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.749 -2.977 0.213 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.289 -2.475 1.558 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.225 -2.962 2.673 0.00 0.00 C+0 HETATM 6 C UNK 0 0.130 -2.990 1.842 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.425 -0.926 1.354 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.569 -0.078 2.263 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.918 0.786 3.232 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.260 1.266 3.767 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.323 1.477 2.687 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.752 0.387 4.953 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.658 0.194 6.045 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.379 0.027 7.389 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.848 -0.084 7.012 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.897 0.173 8.104 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.685 -0.732 9.321 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.751 -0.510 10.400 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.518 -1.438 11.454 0.00 0.00 O+0 HETATM 20 S UNK 0 -4.734 -0.921 12.793 0.00 0.00 S+0 HETATM 21 O UNK 0 -3.463 -0.405 12.291 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.609 -2.125 13.608 0.00 0.00 O+0 HETATM 23 O UNK 0 -5.615 0.102 13.351 0.00 0.00 O-1 HETATM 24 C UNK 0 -7.167 -0.741 9.810 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.254 -0.632 10.900 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.686 -0.453 10.376 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.553 -1.172 11.265 0.00 0.00 O+0 HETATM 28 C UNK 0 -9.860 -0.887 8.913 0.00 0.00 C+0 HETATM 29 O UNK 0 -11.135 -0.444 8.439 0.00 0.00 O+0 HETATM 30 S UNK 0 -12.349 -1.516 8.297 0.00 0.00 S+0 HETATM 31 O UNK 0 -11.845 -2.502 7.348 0.00 0.00 O+0 HETATM 32 O UNK 0 -13.463 -0.712 7.806 0.00 0.00 O+0 HETATM 33 O UNK 0 -12.514 -2.006 9.664 0.00 0.00 O-1 HETATM 34 C UNK 0 -8.822 -0.278 7.954 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.459 0.156 8.570 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.555 1.651 8.974 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.314 -0.051 7.503 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.512 0.749 6.188 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.370 0.563 5.169 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.990 0.855 5.786 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.878 2.359 6.139 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.265 -0.689 -0.191 0.00 0.00 C+0 HETATM 43 C UNK 0 0.153 -0.260 -0.639 0.00 0.00 C+0 HETATM 44 C UNK 0 0.340 -0.108 -2.157 0.00 0.00 C+0 HETATM 45 C UNK 0 1.614 0.683 -2.581 0.00 0.00 C+0 HETATM 46 C UNK 0 2.868 0.055 -1.964 0.00 0.00 C+0 HETATM 47 C UNK 0 1.702 0.761 -4.138 0.00 0.00 C+0 HETATM 48 C UNK 0 0.453 1.457 -4.756 0.00 0.00 C+0 HETATM 49 C UNK 0 0.906 2.143 -6.052 0.00 0.00 C+0 HETATM 50 C UNK 0 2.322 1.631 -6.263 0.00 0.00 C+0 HETATM 51 C UNK 0 3.242 2.400 -7.225 0.00 0.00 C+0 HETATM 52 C UNK 0 2.600 2.588 -8.606 0.00 0.00 C+0 HETATM 53 C UNK 0 3.541 3.230 -9.642 0.00 0.00 C+0 HETATM 54 O UNK 0 2.898 3.275 -10.915 0.00 0.00 O+0 HETATM 55 S UNK 0 1.634 4.286 -11.163 0.00 0.00 S+0 HETATM 56 O UNK 0 1.857 5.420 -10.268 0.00 0.00 O+0 HETATM 57 O UNK 0 1.722 4.628 -12.581 0.00 0.00 O+0 HETATM 58 O UNK 0 0.462 3.482 -10.819 0.00 0.00 O-1 HETATM 59 C UNK 0 4.847 2.390 -9.733 0.00 0.00 C+0 HETATM 60 C UNK 0 5.788 2.816 -10.885 0.00 0.00 C+0 HETATM 61 C UNK 0 7.031 1.901 -10.998 0.00 0.00 C+0 HETATM 62 O UNK 0 6.564 0.594 -11.344 0.00 0.00 O+0 HETATM 63 S UNK 0 7.354 -0.279 -12.472 0.00 0.00 S+0 HETATM 64 O UNK 0 6.547 -1.492 -12.596 0.00 0.00 O+0 HETATM 65 O UNK 0 8.674 -0.512 -11.897 0.00 0.00 O+0 HETATM 66 O UNK 0 7.349 0.560 -13.667 0.00 0.00 O-1 HETATM 67 C UNK 0 7.814 1.850 -9.669 0.00 0.00 C+0 HETATM 68 O UNK 0 8.387 3.132 -9.419 0.00 0.00 O+0 HETATM 69 S UNK 0 9.822 3.270 -8.654 0.00 0.00 S+0 HETATM 70 O UNK 0 10.817 3.036 -9.696 0.00 0.00 O+0 HETATM 71 O UNK 0 9.803 2.265 -7.595 0.00 0.00 O+0 HETATM 72 O UNK 0 9.808 4.644 -8.152 0.00 0.00 O-1 HETATM 73 C UNK 0 6.870 1.442 -8.516 0.00 0.00 C+0 HETATM 74 C UNK 0 5.586 2.319 -8.352 0.00 0.00 C+0 HETATM 75 C UNK 0 5.997 3.726 -7.843 0.00 0.00 C+0 HETATM 76 C UNK 0 4.598 1.640 -7.328 0.00 0.00 C+0 HETATM 77 C UNK 0 5.201 1.381 -5.926 0.00 0.00 C+0 HETATM 78 C UNK 0 4.211 0.726 -4.942 0.00 0.00 C+0 HETATM 79 C UNK 0 2.891 1.511 -4.823 0.00 0.00 C+0 HETATM 80 C UNK 0 3.145 2.875 -4.137 0.00 0.00 C+0 HETATM 81 Na UNK 0 1.449 3.946 -7.612 0.00 0.00 Na+1 HETATM 82 Na UNK 0 7.961 -5.201 -2.934 0.00 0.00 Na+1 HETATM 83 Na UNK 0 -5.489 5.739 -1.763 0.00 0.00 Na+1 HETATM 84 Na UNK 0 0.390 -9.076 -7.504 0.00 0.00 Na+1 HETATM 85 Na UNK 0 -5.814 -2.762 0.192 0.00 0.00 Na+1 HETATM 86 H UNK 0 -2.932 -1.369 -2.379 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.818 -3.123 -2.225 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.441 -2.217 -2.846 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.064 -3.999 0.044 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.223 -4.057 2.743 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.914 -2.569 3.646 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.262 -2.651 2.500 0.00 0.00 H+0 HETATM 93 H UNK 0 0.500 -2.629 2.808 0.00 0.00 H+0 HETATM 94 H UNK 0 0.847 -2.689 1.074 0.00 0.00 H+0 HETATM 95 H UNK 0 0.146 -4.086 1.881 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.473 -0.687 1.565 0.00 0.00 H+0 HETATM 97 H UNK 0 0.505 -0.211 2.118 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.079 1.248 3.759 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.044 2.270 4.158 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.882 1.828 1.748 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.038 2.245 2.998 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.894 0.566 2.487 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.982 -0.609 4.548 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.049 -0.690 5.820 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.980 1.053 6.105 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.193 0.894 8.033 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.023 -0.861 7.922 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.997 -1.122 6.669 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.799 1.207 8.449 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.684 -1.788 9.018 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.693 -0.554 9.749 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.680 0.516 10.778 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.198 -1.789 9.471 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.032 0.210 11.569 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.198 -1.522 11.541 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.988 0.596 10.472 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.354 -1.453 10.758 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.796 -1.981 8.860 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.650 -1.040 7.180 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.262 0.566 7.405 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.304 1.828 9.749 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.846 2.280 8.126 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.609 2.042 9.357 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.356 -1.112 7.209 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.616 1.817 6.402 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.446 0.444 5.703 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.401 -0.466 4.790 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.564 1.215 4.311 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.614 2.678 6.881 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.042 2.981 5.253 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.893 2.621 6.540 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.972 0.099 -0.486 0.00 0.00 H+0 HETATM 133 H UNK 0 0.383 0.706 -0.172 0.00 0.00 H+0 HETATM 134 H UNK 0 0.887 -0.980 -0.268 0.00 0.00 H+0 HETATM 135 H UNK 0 0.393 -1.103 -2.610 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.547 0.392 -2.562 0.00 0.00 H+0 HETATM 137 H UNK 0 1.517 1.699 -2.180 0.00 0.00 H+0 HETATM 138 H UNK 0 2.780 -0.053 -0.879 0.00 0.00 H+0 HETATM 139 H UNK 0 3.745 0.685 -2.117 0.00 0.00 H+0 HETATM 140 H UNK 0 3.067 -0.934 -2.389 0.00 0.00 H+0 HETATM 141 H UNK 0 1.710 -0.275 -4.511 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.327 0.717 -4.967 0.00 0.00 H+0 HETATM 143 H UNK 0 0.024 2.205 -4.080 0.00 0.00 H+0 HETATM 144 H UNK 0 0.247 1.887 -6.888 0.00 0.00 H+0 HETATM 145 H UNK 0 0.885 3.233 -5.937 0.00 0.00 H+0 HETATM 146 H UNK 0 2.217 0.614 -6.677 0.00 0.00 H+0 HETATM 147 H UNK 0 3.405 3.401 -6.814 0.00 0.00 H+0 HETATM 148 H UNK 0 2.245 1.623 -8.993 0.00 0.00 H+0 HETATM 149 H UNK 0 1.703 3.207 -8.496 0.00 0.00 H+0 HETATM 150 H UNK 0 3.801 4.252 -9.345 0.00 0.00 H+0 HETATM 151 H UNK 0 4.527 1.368 -9.992 0.00 0.00 H+0 HETATM 152 H UNK 0 5.237 2.760 -11.831 0.00 0.00 H+0 HETATM 153 H UNK 0 6.098 3.860 -10.761 0.00 0.00 H+0 HETATM 154 H UNK 0 7.674 2.308 -11.788 0.00 0.00 H+0 HETATM 155 H UNK 0 8.609 1.100 -9.751 0.00 0.00 H+0 HETATM 156 H UNK 0 6.567 0.398 -8.676 0.00 0.00 H+0 HETATM 157 H UNK 0 7.434 1.458 -7.579 0.00 0.00 H+0 HETATM 158 H UNK 0 6.701 3.654 -7.006 0.00 0.00 H+0 HETATM 159 H UNK 0 6.475 4.330 -8.617 0.00 0.00 H+0 HETATM 160 H UNK 0 5.149 4.319 -7.492 0.00 0.00 H+0 HETATM 161 H UNK 0 4.368 0.643 -7.737 0.00 0.00 H+0 HETATM 162 H UNK 0 5.574 2.315 -5.493 0.00 0.00 H+0 HETATM 163 H UNK 0 6.066 0.714 -6.009 0.00 0.00 H+0 HETATM 164 H UNK 0 4.712 0.634 -3.975 0.00 0.00 H+0 HETATM 165 H UNK 0 4.006 -0.298 -5.282 0.00 0.00 H+0 HETATM 166 H UNK 0 2.225 3.454 -4.006 0.00 0.00 H+0 HETATM 167 H UNK 0 3.581 2.738 -3.142 0.00 0.00 H+0 HETATM 168 H UNK 0 3.841 3.506 -4.696 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 42 1 CONECT 3 4 2 89 CONECT 4 7 3 5 6 CONECT 5 4 90 91 92 CONECT 6 4 93 94 95 CONECT 7 4 8 42 96 CONECT 8 7 9 97 CONECT 9 8 10 98 CONECT 10 12 11 9 99 CONECT 11 10 100 101 102 CONECT 12 10 103 13 40 CONECT 13 14 12 104 105 CONECT 14 15 13 106 107 CONECT 15 16 40 108 14 CONECT 16 109 15 17 37 CONECT 17 18 16 110 111 CONECT 18 19 24 17 112 CONECT 19 18 20 CONECT 20 19 23 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 20 CONECT 24 35 113 18 25 CONECT 25 26 24 114 115 CONECT 26 28 27 25 116 CONECT 27 26 117 CONECT 28 29 26 34 118 CONECT 29 28 30 CONECT 30 29 33 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 30 CONECT 34 28 35 119 120 CONECT 35 24 36 37 34 CONECT 36 35 121 122 123 CONECT 37 38 124 35 16 CONECT 38 37 39 125 126 CONECT 39 40 38 127 128 CONECT 40 41 39 15 12 CONECT 41 40 129 130 131 CONECT 42 2 43 7 132 CONECT 43 42 44 133 134 CONECT 44 45 43 135 136 CONECT 45 47 44 46 137 CONECT 46 45 138 139 140 CONECT 47 45 48 79 141 CONECT 48 49 47 142 143 CONECT 49 50 48 144 145 CONECT 50 146 51 79 49 CONECT 51 147 52 76 50 CONECT 52 53 51 148 149 CONECT 53 54 59 52 150 CONECT 54 53 55 CONECT 55 54 58 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 55 CONECT 59 151 60 74 53 CONECT 60 61 59 152 153 CONECT 61 62 67 60 154 CONECT 62 61 63 CONECT 63 62 66 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 63 CONECT 67 68 61 73 155 CONECT 68 67 69 CONECT 69 68 72 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 69 CONECT 73 67 74 156 157 CONECT 74 75 73 59 76 CONECT 75 74 158 159 160 CONECT 76 161 74 51 77 CONECT 77 76 78 162 163 CONECT 78 77 79 164 165 CONECT 79 80 78 50 47 CONECT 80 79 166 167 168 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 5 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 8 CONECT 98 9 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 17 CONECT 112 18 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 34 CONECT 120 34 CONECT 121 36 CONECT 122 36 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 39 CONECT 129 41 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 43 CONECT 134 43 CONECT 135 44 CONECT 136 44 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 59 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 67 CONECT 156 73 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 77 CONECT 163 77 CONECT 164 78 CONECT 165 78 CONECT 166 80 CONECT 167 80 CONECT 168 80 MASTER 0 0 0 0 0 0 0 0 168 0 342 0 END SMILES for NP0036939 (manadosterol A)[Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(\[H])[C@@]5([H])[C@]([H])(C(=C([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@]7([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]8([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O INCHI for NP0036939 (manadosterol A)InChI=1S/C54H88O21S5.5Na/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7;;;;;/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5/b13-11-;;;;;/t29-,30-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;;/m1...../s1 3D Structure for NP0036939 (manadosterol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H83Na5O21S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1343.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1342.35189 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | pentasodium (1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3Z)-4-[(1S,5R)-5-[(3R)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | pentasodium (1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3Z)-4-[(1S,5R)-5-[(3R)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]butyl]-2,2,4-trimethylcyclopent-3-en-1-yl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[Na+].[Na+].[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(\[H])[C@@]5([H])[C@]([H])(C(=C([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@]7([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]8([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]8(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O21S5.5Na/c1-29(35-14-16-39-34-23-46(72-77(59,60)61)43-25-47(73-78(62,63)64)49(75-80(68,69)70)28-54(43,9)41(34)19-21-51(35,39)6)10-12-32-31(3)26-50(4,5)37(32)13-11-30(2)36-15-17-38-33-22-45(71-76(56,57)58)42-24-44(55)48(74-79(65,66)67)27-53(42,8)40(33)18-20-52(36,38)7;;;;;/h11,13,26,29-30,32-49,55H,10,12,14-25,27-28H2,1-9H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5/b13-11-;;;;;/t29-,30-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;;/m1...../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XDFYDGOBWUFTDP-MMCNXTPJSA-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28503577 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 66554195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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