Showing NP-Card for Tubiferolide methyl ester (NP0027023)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:45:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027023 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tubiferolide methyl ester | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tubiferolide methyl ester is found in Gardenia sootepensis and Gardenia tubifera. Tubiferolide methyl ester was first documented in 2004 (Reutrakul, V., et al.). Based on a literature review very few articles have been published on Tubiferolide methyl ester. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0027023 (Tubiferolide methyl ester)
Mrv1652306192120453D
81 85 0 0 0 0 999 V2000
-6.3863 0.3731 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.0055 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -1.3801 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -2.3644 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -1.3635 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.0048 -0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2094 0.1319 -1.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8372 -0.2703 -1.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 -0.3152 -2.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7785 0.9404 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.5389 -3.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3264 -1.7594 -3.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5946 -0.8742 -2.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9896 -1.5192 -2.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 -0.6356 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.9039 -3.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0316 -0.7348 -4.8189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7680 -1.2133 -6.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -1.3652 -7.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -1.8303 -8.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -1.1178 -7.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -0.5403 -1.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3047 -1.7460 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.7265 -0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 1.4304 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4621 0.6199 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7481 0.0459 1.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6290 1.1713 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4734 2.5076 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7110 3.7155 0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3381 4.9770 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 5.5975 2.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 5.2972 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 6.4740 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 0.8450 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9018 -0.3516 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 1.3977 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 0.2575 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.5137 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.1701 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.2960 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 1.8823 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 0.9215 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 0.9987 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -1.3988 -4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -2.4307 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -1.4803 -4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -2.8239 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.0624 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -2.4639 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.6043 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.3917 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.0282 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -2.6465 -4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -2.4201 -3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -0.1953 -5.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -0.0053 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.4426 -5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -2.7731 -8.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -1.9958 -8.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -1.0828 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.0037 -8.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.8979 -6.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.2754 -8.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -2.6938 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -1.8715 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.6222 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 1.4555 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.4930 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.7769 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.3485 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.9661 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.2464 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 2.5833 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 2.5391 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 3.6574 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 3.8018 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 6.6431 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 7.3433 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 6.3394 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 1.7860 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
28 35 1 0 0 0 0
28 29 1 1 0 0 0
6 7 1 0 0 0 0
29 30 1 0 0 0 0
9 11 1 0 0 0 0
30 31 1 0 0 0 0
11 12 1 0 0 0 0
31 33 1 0 0 0 0
12 13 1 0 0 0 0
33 34 1 0 0 0 0
13 22 1 0 0 0 0
3 4 2 0 0 0 0
6 35 1 0 0 0 0
2 1 2 3 0 0 0
26 25 1 1 0 0 0
13 14 1 0 0 0 0
8 9 1 0 0 0 0
14 16 1 0 0 0 0
22 24 1 0 0 0 0
16 17 1 0 0 0 0
24 25 1 0 0 0 0
17 18 1 0 0 0 0
22 9 1 0 0 0 0
18 19 2 3 0 0 0
35 2 1 0 0 0 0
19 20 1 0 0 0 0
2 3 1 0 0 0 0
19 21 1 0 0 0 0
3 5 1 0 0 0 0
8 41 1 1 0 0 0
22 23 1 1 0 0 0
26 28 1 0 0 0 0
9 10 1 6 0 0 0
26 27 1 0 0 0 0
14 15 1 0 0 0 0
28 27 1 0 0 0 0
14 50 1 1 0 0 0
7 8 1 0 0 0 0
31 32 2 0 0 0 0
26 8 1 0 0 0 0
13 49 1 6 0 0 0
6 5 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
6 38 1 6 0 0 0
35 81 1 6 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
M END
3D MOL for NP0027023 (Tubiferolide methyl ester)
RDKit 3D
81 85 0 0 0 0 0 0 0 0999 V2000
-6.3863 0.3731 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.0055 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -1.3801 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -2.3644 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -1.3635 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.0048 -0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2094 0.1319 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 -0.2703 -1.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 -0.3152 -2.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7785 0.9404 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.5389 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.7594 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -0.8742 -2.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9896 -1.5192 -2.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 -0.6356 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.9039 -3.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -0.7348 -4.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -1.2133 -6.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -1.3652 -7.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -1.8303 -8.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -1.1178 -7.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -0.5403 -1.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3047 -1.7460 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.7265 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 1.4304 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 0.6199 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7481 0.0459 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 1.1713 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4734 2.5076 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 3.7155 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 4.9770 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 5.5975 2.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 5.2972 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 6.4740 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 0.8450 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9018 -0.3516 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 1.3977 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 0.2575 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.5137 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.1701 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.2960 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 1.8823 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 0.9215 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 0.9987 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -1.3988 -4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -2.4307 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -1.4803 -4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -2.8239 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.0624 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -2.4639 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.6043 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.3917 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.0282 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -2.6465 -4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -2.4201 -3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -0.1953 -5.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -0.0053 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.4426 -5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -2.7731 -8.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -1.9958 -8.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -1.0828 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.0037 -8.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.8979 -6.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.2754 -8.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -2.6938 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -1.8715 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.6222 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 1.4555 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.4930 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.7769 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.3485 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.9661 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.2464 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 2.5833 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 2.5391 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 3.6574 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 3.8018 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 6.6431 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 7.3433 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 6.3394 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 1.7860 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
28 35 1 0
28 29 1 1
6 7 1 0
29 30 1 0
9 11 1 0
30 31 1 0
11 12 1 0
31 33 1 0
12 13 1 0
33 34 1 0
13 22 1 0
3 4 2 0
6 35 1 0
2 1 2 3
26 25 1 1
13 14 1 0
8 9 1 0
14 16 1 0
22 24 1 0
16 17 1 0
24 25 1 0
17 18 1 0
22 9 1 0
18 19 2 3
35 2 1 0
19 20 1 0
2 3 1 0
19 21 1 0
3 5 1 0
8 41 1 1
22 23 1 1
26 28 1 0
9 10 1 6
26 27 1 0
14 15 1 0
28 27 1 0
14 50 1 1
7 8 1 0
31 32 2 0
26 8 1 0
13 49 1 6
6 5 1 0
7 39 1 0
7 40 1 0
24 68 1 0
24 69 1 0
25 70 1 0
25 71 1 0
11 45 1 0
11 46 1 0
12 47 1 0
12 48 1 0
6 38 1 6
35 81 1 6
27 72 1 0
27 73 1 0
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
34 78 1 0
34 79 1 0
34 80 1 0
1 36 1 0
1 37 1 0
16 54 1 0
16 55 1 0
17 56 1 0
17 57 1 0
18 58 1 0
20 59 1 0
20 60 1 0
20 61 1 0
21 62 1 0
21 63 1 0
21 64 1 0
23 65 1 0
23 66 1 0
23 67 1 0
10 42 1 0
10 43 1 0
10 44 1 0
15 51 1 0
15 52 1 0
15 53 1 0
M END
3D SDF for NP0027023 (Tubiferolide methyl ester)
Mrv1652306192120453D
81 85 0 0 0 0 999 V2000
-6.3863 0.3731 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.0055 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -1.3801 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -2.3644 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -1.3635 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.0048 -0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2094 0.1319 -1.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8372 -0.2703 -1.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 -0.3152 -2.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7785 0.9404 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.5389 -3.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3264 -1.7594 -3.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5946 -0.8742 -2.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9896 -1.5192 -2.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 -0.6356 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.9039 -3.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0316 -0.7348 -4.8189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7680 -1.2133 -6.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -1.3652 -7.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -1.8303 -8.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -1.1178 -7.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -0.5403 -1.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3047 -1.7460 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.7265 -0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 1.4304 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4621 0.6199 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7481 0.0459 1.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6290 1.1713 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4734 2.5076 1.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7110 3.7155 0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3381 4.9770 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 5.5975 2.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 5.2972 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 6.4740 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 0.8450 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9018 -0.3516 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 1.3977 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 0.2575 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.5137 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.1701 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.2960 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 1.8823 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 0.9215 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 0.9987 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -1.3988 -4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -2.4307 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -1.4803 -4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -2.8239 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.0624 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -2.4639 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.6043 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.3917 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.0282 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -2.6465 -4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -2.4201 -3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -0.1953 -5.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -0.0053 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.4426 -5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -2.7731 -8.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -1.9958 -8.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -1.0828 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.0037 -8.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.8979 -6.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.2754 -8.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -2.6938 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -1.8715 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.6222 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 1.4555 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.4930 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.7769 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.3485 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.9661 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.2464 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 2.5833 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 2.5391 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 3.6574 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 3.8018 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 6.6431 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 7.3433 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 6.3394 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 1.7860 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
28 35 1 0 0 0 0
28 29 1 1 0 0 0
6 7 1 0 0 0 0
29 30 1 0 0 0 0
9 11 1 0 0 0 0
30 31 1 0 0 0 0
11 12 1 0 0 0 0
31 33 1 0 0 0 0
12 13 1 0 0 0 0
33 34 1 0 0 0 0
13 22 1 0 0 0 0
3 4 2 0 0 0 0
6 35 1 0 0 0 0
2 1 2 3 0 0 0
26 25 1 1 0 0 0
13 14 1 0 0 0 0
8 9 1 0 0 0 0
14 16 1 0 0 0 0
22 24 1 0 0 0 0
16 17 1 0 0 0 0
24 25 1 0 0 0 0
17 18 1 0 0 0 0
22 9 1 0 0 0 0
18 19 2 3 0 0 0
35 2 1 0 0 0 0
19 20 1 0 0 0 0
2 3 1 0 0 0 0
19 21 1 0 0 0 0
3 5 1 0 0 0 0
8 41 1 1 0 0 0
22 23 1 1 0 0 0
26 28 1 0 0 0 0
9 10 1 6 0 0 0
26 27 1 0 0 0 0
14 15 1 0 0 0 0
28 27 1 0 0 0 0
14 50 1 1 0 0 0
7 8 1 0 0 0 0
31 32 2 0 0 0 0
26 8 1 0 0 0 0
13 49 1 6 0 0 0
6 5 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
6 38 1 6 0 0 0
35 81 1 6 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027023
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@]4(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]31C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H46O4/c1-19(2)9-8-10-20(3)22-11-13-29(6)24-17-23-26(21(4)27(33)35-23)31(14-12-25(32)34-7)18-30(24,31)16-15-28(22,29)5/h9,20,22-24,26H,4,8,10-18H2,1-3,5-7H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
> <INCHI_KEY>
CLKPXYYJFFVZSE-NOYYCYTFSA-N
> <FORMULA>
C31H46O4
> <MOLECULAR_WEIGHT>
482.705
> <EXACT_MASS>
482.339609961
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
57.24321781812881
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate
> <ALOGPS_LOGP>
6.29
> <JCHEM_LOGP>
6.645459633999999
> <ALOGPS_LOGS>
-6.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.63692233861582
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
138.47529999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.72e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027023 (Tubiferolide methyl ester)
RDKit 3D
81 85 0 0 0 0 0 0 0 0999 V2000
-6.3863 0.3731 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.0055 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 -1.3801 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -2.3644 1.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -1.3635 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.0048 -0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2094 0.1319 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 -0.2703 -1.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 -0.3152 -2.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7785 0.9404 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -1.5389 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.7594 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -0.8742 -2.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9896 -1.5192 -2.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9061 -0.6356 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.9039 -3.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -0.7348 -4.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -1.2133 -6.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -1.3652 -7.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -1.8303 -8.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -1.1178 -7.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -0.5403 -1.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3047 -1.7460 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.7265 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 1.4304 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 0.6199 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7481 0.0459 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 1.1713 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4734 2.5076 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 3.7155 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 4.9770 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 5.5975 2.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 5.2972 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 6.4740 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 0.8450 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9018 -0.3516 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 1.3977 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2625 0.2575 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.5137 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.1701 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.2960 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 1.8823 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 0.9215 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 0.9987 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -1.3988 -4.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -2.4307 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -1.4803 -4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -2.8239 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.0624 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -2.4639 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.6043 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.3917 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -1.0282 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 -2.6465 -4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -2.4201 -3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -0.1953 -5.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -0.0053 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.4426 -5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -2.7731 -8.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -1.9958 -8.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 -1.0828 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -2.0037 -8.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.8979 -6.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.2754 -8.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -2.6938 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 -1.8715 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 -1.6222 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 1.4555 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.4930 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 1.7769 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.3485 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 -0.9661 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.2464 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 2.5833 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 2.5391 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 3.6574 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 3.8018 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 6.6431 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 7.3433 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 6.3394 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 1.7860 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
28 35 1 0
28 29 1 1
6 7 1 0
29 30 1 0
9 11 1 0
30 31 1 0
11 12 1 0
31 33 1 0
12 13 1 0
33 34 1 0
13 22 1 0
3 4 2 0
6 35 1 0
2 1 2 3
26 25 1 1
13 14 1 0
8 9 1 0
14 16 1 0
22 24 1 0
16 17 1 0
24 25 1 0
17 18 1 0
22 9 1 0
18 19 2 3
35 2 1 0
19 20 1 0
2 3 1 0
19 21 1 0
3 5 1 0
8 41 1 1
22 23 1 1
26 28 1 0
9 10 1 6
26 27 1 0
14 15 1 0
28 27 1 0
14 50 1 1
7 8 1 0
31 32 2 0
26 8 1 0
13 49 1 6
6 5 1 0
7 39 1 0
7 40 1 0
24 68 1 0
24 69 1 0
25 70 1 0
25 71 1 0
11 45 1 0
11 46 1 0
12 47 1 0
12 48 1 0
6 38 1 6
35 81 1 6
27 72 1 0
27 73 1 0
29 74 1 0
29 75 1 0
30 76 1 0
30 77 1 0
34 78 1 0
34 79 1 0
34 80 1 0
1 36 1 0
1 37 1 0
16 54 1 0
16 55 1 0
17 56 1 0
17 57 1 0
18 58 1 0
20 59 1 0
20 60 1 0
20 61 1 0
21 62 1 0
21 63 1 0
21 64 1 0
23 65 1 0
23 66 1 0
23 67 1 0
10 42 1 0
10 43 1 0
10 44 1 0
15 51 1 0
15 52 1 0
15 53 1 0
M END
PDB for NP0027023 (Tubiferolide methyl ester)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -6.386 0.373 2.680 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.822 0.006 1.523 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.888 -1.380 1.006 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.258 -2.364 1.617 0.00 0.00 O+0 HETATM 5 O UNK 0 -5.436 -1.363 -0.278 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.306 -0.005 -0.717 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.209 0.132 -1.763 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.837 -0.270 -1.205 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.712 -0.315 -2.280 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.779 0.940 -3.207 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.775 -1.539 -3.214 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.326 -1.759 -3.683 0.00 0.00 C+0 HETATM 13 C UNK 0 0.595 -0.874 -2.797 0.00 0.00 C+0 HETATM 14 C UNK 0 1.990 -1.519 -2.561 0.00 0.00 C+0 HETATM 15 C UNK 0 2.906 -0.636 -1.707 0.00 0.00 C+0 HETATM 16 C UNK 0 2.712 -1.904 -3.881 0.00 0.00 C+0 HETATM 17 C UNK 0 3.032 -0.735 -4.819 0.00 0.00 C+0 HETATM 18 C UNK 0 3.768 -1.213 -6.041 0.00 0.00 C+0 HETATM 19 C UNK 0 3.284 -1.365 -7.290 0.00 0.00 C+0 HETATM 20 C UNK 0 4.180 -1.830 -8.408 0.00 0.00 C+0 HETATM 21 C UNK 0 1.859 -1.118 -7.702 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.325 -0.540 -1.576 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.305 -1.746 -0.587 0.00 0.00 C+0 HETATM 24 C UNK 0 0.031 0.727 -0.784 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.169 1.430 -0.120 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.462 0.620 0.003 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.748 0.046 1.375 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.629 1.171 0.877 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.473 2.508 1.608 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.711 3.716 0.709 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.338 4.977 1.439 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.103 5.598 2.164 0.00 0.00 O+0 HETATM 33 O UNK 0 -2.037 5.297 1.202 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.596 6.474 1.881 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.095 0.845 0.528 0.00 0.00 C+0 HETATM 36 H UNK 0 -6.902 -0.352 3.305 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.344 1.398 3.033 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.263 0.258 -1.192 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.452 -0.514 -2.616 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.200 1.170 -2.115 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.947 -1.296 -0.828 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.794 1.882 -2.658 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.686 0.922 -3.822 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.950 0.999 -3.917 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.450 -1.399 -4.065 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.130 -2.431 -2.684 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.217 -1.480 -4.737 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.081 -2.824 -3.598 0.00 0.00 H+0 HETATM 49 H UNK 0 0.784 0.062 -3.334 0.00 0.00 H+0 HETATM 50 H UNK 0 1.852 -2.464 -2.020 0.00 0.00 H+0 HETATM 51 H UNK 0 2.573 -0.604 -0.668 0.00 0.00 H+0 HETATM 52 H UNK 0 2.942 0.392 -2.084 0.00 0.00 H+0 HETATM 53 H UNK 0 3.929 -1.028 -1.694 0.00 0.00 H+0 HETATM 54 H UNK 0 2.112 -2.647 -4.421 0.00 0.00 H+0 HETATM 55 H UNK 0 3.647 -2.420 -3.623 0.00 0.00 H+0 HETATM 56 H UNK 0 2.122 -0.195 -5.094 0.00 0.00 H+0 HETATM 57 H UNK 0 3.673 -0.005 -4.311 0.00 0.00 H+0 HETATM 58 H UNK 0 4.819 -1.443 -5.862 0.00 0.00 H+0 HETATM 59 H UNK 0 3.809 -2.773 -8.824 0.00 0.00 H+0 HETATM 60 H UNK 0 5.210 -1.996 -8.075 0.00 0.00 H+0 HETATM 61 H UNK 0 4.205 -1.083 -9.208 0.00 0.00 H+0 HETATM 62 H UNK 0 1.454 -2.004 -8.204 0.00 0.00 H+0 HETATM 63 H UNK 0 1.195 -0.898 -6.864 0.00 0.00 H+0 HETATM 64 H UNK 0 1.811 -0.275 -8.400 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.556 -2.694 -1.073 0.00 0.00 H+0 HETATM 66 H UNK 0 0.686 -1.871 -0.137 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.990 -1.622 0.252 0.00 0.00 H+0 HETATM 68 H UNK 0 0.534 1.456 -1.433 0.00 0.00 H+0 HETATM 69 H UNK 0 0.762 0.493 -0.001 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.832 1.777 0.865 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.386 2.349 -0.674 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.135 -0.966 1.443 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.049 0.246 2.183 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.483 2.583 2.072 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.177 2.539 2.449 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.145 3.657 -0.226 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.762 3.802 0.413 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.548 6.643 1.619 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.178 7.343 1.559 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.666 6.339 2.965 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.634 1.786 0.371 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 1 35 3 CONECT 3 4 2 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 7 35 5 38 CONECT 7 6 8 39 40 CONECT 8 9 41 7 26 CONECT 9 11 8 22 10 CONECT 10 9 42 43 44 CONECT 11 9 12 45 46 CONECT 12 11 13 47 48 CONECT 13 12 22 14 49 CONECT 14 13 16 15 50 CONECT 15 14 51 52 53 CONECT 16 14 17 54 55 CONECT 17 16 18 56 57 CONECT 18 17 19 58 CONECT 19 18 20 21 CONECT 20 19 59 60 61 CONECT 21 19 62 63 64 CONECT 22 13 24 9 23 CONECT 23 22 65 66 67 CONECT 24 22 25 68 69 CONECT 25 26 24 70 71 CONECT 26 25 28 27 8 CONECT 27 26 28 72 73 CONECT 28 35 29 26 27 CONECT 29 28 30 74 75 CONECT 30 29 31 76 77 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 78 79 80 CONECT 35 28 6 2 81 CONECT 36 1 CONECT 37 1 CONECT 38 6 CONECT 39 7 CONECT 40 7 CONECT 41 8 CONECT 42 10 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 30 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 35 MASTER 0 0 0 0 0 0 0 0 81 0 170 0 END SMILES for NP0027023 (Tubiferolide methyl ester)[H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@]4(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]31C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0027023 (Tubiferolide methyl ester)InChI=1S/C31H46O4/c1-19(2)9-8-10-20(3)22-11-13-29(6)24-17-23-26(21(4)27(33)35-23)31(14-12-25(32)34-7)18-30(24,31)16-15-28(22,29)5/h9,20,22-24,26H,4,8,10-18H2,1-3,5-7H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1 3D Structure for NP0027023 (Tubiferolide methyl ester) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H46O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 482.7050 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 482.33961 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@]4(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]31C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H46O4/c1-19(2)9-8-10-20(3)22-11-13-29(6)24-17-23-26(21(4)27(33)35-23)31(14-12-25(32)34-7)18-30(24,31)16-15-28(22,29)5/h9,20,22-24,26H,4,8,10-18H2,1-3,5-7H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CLKPXYYJFFVZSE-NOYYCYTFSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 heteropolycyclic 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 | 450661 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 516547 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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