Showing NP-Card for 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid (NP0011048)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:51:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (24E)-3-Hydroxy-3,4-secocucurbita-4,24-diene-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid is found in Russula lepida. It was first documented in 2012 (PMID: 22938994). Based on a literature review very few articles have been published on (24E)-3-Hydroxy-3,4-secocucurbita-4,24-diene-26-oic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)Mrv1652307012121363D 83 85 0 0 0 0 999 V2000 -5.9627 2.5185 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.0670 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 0.1730 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.8251 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.1397 0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2308 1.7441 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2998 1.1260 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0693 0.6167 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3845 -0.4879 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 1.6382 1.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0101 0.8541 2.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1218 -0.0791 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5242 0.0171 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9562 1.3838 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -1.0558 -0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3254 -0.9576 -1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2581 -1.0862 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.2584 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 0.9424 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 -0.4942 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0269 0.3095 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 -1.5886 2.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 0.1552 0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 1.1089 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -1.0831 -0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1478 -1.0007 -0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0054 0.0987 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5411 0.8288 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.2852 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7742 -1.6171 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3076 -2.0851 -1.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6583 -3.5931 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1750 -4.1130 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 3.2389 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 2.6532 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 2.6800 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 0.0541 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5661 0.5383 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -0.8112 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 2.7901 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 2.6204 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.2295 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 2.7434 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.0138 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.3542 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.9517 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.0685 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.9045 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.5203 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.3219 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.5266 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -1.1669 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.2168 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.1705 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.3575 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.7732 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.0069 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -2.0634 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -1.8878 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 -0.1009 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -1.9531 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.7697 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3108 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 1.7452 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -1.7954 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 0.8846 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1715 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.0364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.4148 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -1.8889 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.0679 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.9770 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.0527 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 0.2865 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 1.8107 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.3565 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.4499 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.8001 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -1.6905 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -2.1867 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -4.1431 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -3.6937 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -4.9201 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 4 1 0 0 0 0 27 7 1 0 0 0 0 23 8 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 13 53 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 1 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 M END 3D MOL for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)RDKit 3D 83 85 0 0 0 0 0 0 0 0999 V2000 -5.9627 2.5185 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.0670 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 0.1730 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.8251 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.1397 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 1.7441 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.1260 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0693 0.6167 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3845 -0.4879 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 1.6382 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 0.8541 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -0.0791 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5242 0.0171 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9562 1.3838 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -1.0558 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -0.9576 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -1.0862 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.2584 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 0.9424 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 -0.4942 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0269 0.3095 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 -1.5886 2.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 0.1552 0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 1.1089 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -1.0831 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -1.0007 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.0987 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5411 0.8288 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.2852 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7742 -1.6171 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -2.0851 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.5931 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -4.1130 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 3.2389 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 2.6532 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 2.6800 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 0.0541 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5661 0.5383 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -0.8112 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 2.7901 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 2.6204 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.2295 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 2.7434 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.0138 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.3542 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.9517 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.0685 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.9045 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.5203 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.3219 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.5266 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -1.1669 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.2168 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.1705 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.3575 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.7732 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.0069 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -2.0634 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -1.8878 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 -0.1009 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -1.9531 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.7697 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3108 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 1.7452 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -1.7954 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 0.8846 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1715 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.0364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.4148 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -1.8889 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.0679 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.9770 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.0527 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 0.2865 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 1.8107 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.3565 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.4499 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.8001 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -1.6905 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -2.1867 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -4.1431 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -3.6937 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -4.9201 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 4 1 0 27 7 1 0 23 8 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 12 52 1 1 13 53 1 1 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 16 59 1 0 16 60 1 0 17 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 22 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 29 76 1 1 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 M END 3D SDF for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)Mrv1652307012121363D 83 85 0 0 0 0 999 V2000 -5.9627 2.5185 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.0670 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 0.1730 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.8251 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.1397 0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2308 1.7441 1.4798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2998 1.1260 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0693 0.6167 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3845 -0.4879 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 1.6382 1.8399 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0101 0.8541 2.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1218 -0.0791 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5242 0.0171 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9562 1.3838 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -1.0558 -0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3254 -0.9576 -1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2581 -1.0862 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.2584 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 0.9424 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 -0.4942 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0269 0.3095 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 -1.5886 2.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 0.1552 0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 1.1089 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -1.0831 -0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1478 -1.0007 -0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0054 0.0987 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5411 0.8288 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.2852 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7742 -1.6171 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3076 -2.0851 -1.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6583 -3.5931 -1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1750 -4.1130 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 3.2389 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 2.6532 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 2.6800 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 0.0541 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5661 0.5383 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -0.8112 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 2.7901 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 2.6204 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.2295 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 2.7434 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.0138 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.3542 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.9517 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.0685 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.9045 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.5203 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.3219 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.5266 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -1.1669 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.2168 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.1705 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.3575 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.7732 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.0069 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -2.0634 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -1.8878 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 -0.1009 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -1.9531 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.7697 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3108 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 1.7452 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -1.7954 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 0.8846 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1715 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.0364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.4148 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -1.8889 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.0679 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.9770 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.0527 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 0.2865 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 1.8107 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.3565 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.4499 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.8001 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -1.6905 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -2.1867 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -4.1431 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -3.6937 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -4.9201 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 4 1 0 0 0 0 27 7 1 0 0 0 0 23 8 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 13 53 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 1 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 M END > <DATABASE_ID> NP0011048 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33)/b22-11+/t21-,24-,25-,26-,28+,29-,30+/m1/s1 > <INCHI_KEY> CZJIGFJHVBSALM-CWZIPENLSA-N > <FORMULA> C30H50O3 > <MOLECULAR_WEIGHT> 458.727 > <EXACT_MASS> 458.37599547 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.619443382282476 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 7.31 > <JCHEM_LOGP> 7.300745018000001 > <ALOGPS_LOGS> -5.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.855571819964723 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.772298894640832 > <JCHEM_PKA_STRONGEST_BASIC> -1.9871729615110176 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 138.6032 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.76e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)RDKit 3D 83 85 0 0 0 0 0 0 0 0999 V2000 -5.9627 2.5185 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.0670 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 0.1730 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 0.8251 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.1397 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 1.7441 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 1.1260 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0693 0.6167 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3845 -0.4879 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 1.6382 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 0.8541 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -0.0791 0.9239 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5242 0.0171 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9562 1.3838 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -1.0558 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -0.9576 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 -1.0862 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.2584 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 0.9424 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 -0.4942 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0269 0.3095 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 -1.5886 2.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 0.1552 0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 1.1089 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 -1.0831 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -1.0007 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.0987 -0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5411 0.8288 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.2852 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7742 -1.6171 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -2.0851 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.5931 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -4.1130 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 3.2389 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 2.6532 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 2.6800 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 0.0541 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5661 0.5383 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -0.8112 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 2.7901 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 2.6204 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.2295 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 2.7434 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.0138 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.3542 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.9517 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.0685 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.9045 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.5203 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.3219 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.5266 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -1.1669 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.2168 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.1705 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.3575 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.7732 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.0069 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -2.0634 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 -1.8878 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 -0.1009 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -1.9531 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.7697 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.3108 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 1.7452 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -1.7954 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 0.8846 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1715 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.0364 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.4148 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -1.8889 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.0679 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.9770 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.0527 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 0.2865 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 1.8107 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.3565 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -2.4499 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.8001 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -1.6905 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -2.1867 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -4.1431 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -3.6937 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -4.9201 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 4 1 0 27 7 1 0 23 8 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 12 52 1 1 13 53 1 1 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 16 59 1 0 16 60 1 0 17 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 22 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 28 73 1 0 28 74 1 0 28 75 1 0 29 76 1 1 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 M END PDB for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.963 2.519 0.298 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.478 1.067 0.092 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.547 0.173 -0.337 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.238 0.825 0.336 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.522 2.140 0.803 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.231 1.744 1.480 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.300 1.126 0.472 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.069 0.617 1.108 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.385 -0.488 2.064 0.00 0.00 C+0 HETATM 10 C UNK 0 0.739 1.638 1.840 0.00 0.00 C+0 HETATM 11 C UNK 0 2.010 0.854 2.121 0.00 0.00 C+0 HETATM 12 C UNK 0 2.122 -0.079 0.924 0.00 0.00 C+0 HETATM 13 C UNK 0 3.524 0.017 0.420 0.00 0.00 C+0 HETATM 14 C UNK 0 3.956 1.384 -0.013 0.00 0.00 C+0 HETATM 15 C UNK 0 3.872 -1.056 -0.571 0.00 0.00 C+0 HETATM 16 C UNK 0 5.325 -0.958 -1.043 0.00 0.00 C+0 HETATM 17 C UNK 0 6.258 -1.086 0.086 0.00 0.00 C+0 HETATM 18 C UNK 0 7.214 -0.258 0.354 0.00 0.00 C+0 HETATM 19 C UNK 0 7.510 0.942 -0.444 0.00 0.00 C+0 HETATM 20 C UNK 0 8.103 -0.494 1.535 0.00 0.00 C+0 HETATM 21 O UNK 0 9.027 0.310 1.790 0.00 0.00 O+0 HETATM 22 O UNK 0 7.898 -1.589 2.331 0.00 0.00 O+0 HETATM 23 C UNK 0 0.962 0.155 0.053 0.00 0.00 C+0 HETATM 24 C UNK 0 1.113 1.109 -1.065 0.00 0.00 C+0 HETATM 25 C UNK 0 0.286 -1.083 -0.463 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.148 -1.001 -0.823 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.005 0.099 -0.383 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.541 0.829 -1.608 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.309 -0.285 0.356 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.774 -1.617 0.046 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.308 -2.085 -1.214 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.658 -3.593 -1.016 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.175 -4.113 -2.175 0.00 0.00 O+0 HETATM 34 H UNK 0 -5.247 3.239 -0.079 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.911 2.653 -0.252 0.00 0.00 H+0 HETATM 36 H UNK 0 -6.167 2.680 1.359 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.614 0.054 -1.445 0.00 0.00 H+0 HETATM 38 H UNK 0 -7.566 0.538 0.027 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.463 -0.811 0.115 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.335 2.790 -0.039 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.153 2.620 1.569 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.344 1.230 2.425 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.766 2.743 1.770 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.983 2.014 -0.163 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.905 -1.354 1.657 0.00 0.00 H+0 HETATM 46 H UNK 0 0.529 -0.952 2.542 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.905 -0.069 2.976 0.00 0.00 H+0 HETATM 48 H UNK 0 0.261 1.905 2.801 0.00 0.00 H+0 HETATM 49 H UNK 0 0.978 2.520 1.226 0.00 0.00 H+0 HETATM 50 H UNK 0 1.992 0.322 3.093 0.00 0.00 H+0 HETATM 51 H UNK 0 2.893 1.527 2.195 0.00 0.00 H+0 HETATM 52 H UNK 0 2.053 -1.167 1.250 0.00 0.00 H+0 HETATM 53 H UNK 0 4.162 -0.217 1.310 0.00 0.00 H+0 HETATM 54 H UNK 0 3.190 2.171 0.122 0.00 0.00 H+0 HETATM 55 H UNK 0 4.279 1.357 -1.069 0.00 0.00 H+0 HETATM 56 H UNK 0 4.850 1.773 0.542 0.00 0.00 H+0 HETATM 57 H UNK 0 3.269 -1.007 -1.500 0.00 0.00 H+0 HETATM 58 H UNK 0 3.806 -2.063 -0.092 0.00 0.00 H+0 HETATM 59 H UNK 0 5.530 -1.888 -1.686 0.00 0.00 H+0 HETATM 60 H UNK 0 5.511 -0.101 -1.682 0.00 0.00 H+0 HETATM 61 H UNK 0 6.150 -1.953 0.772 0.00 0.00 H+0 HETATM 62 H UNK 0 8.377 0.770 -1.129 0.00 0.00 H+0 HETATM 63 H UNK 0 6.635 1.311 -0.975 0.00 0.00 H+0 HETATM 64 H UNK 0 7.784 1.745 0.313 0.00 0.00 H+0 HETATM 65 H UNK 0 6.966 -1.795 2.668 0.00 0.00 H+0 HETATM 66 H UNK 0 0.307 0.885 -1.830 0.00 0.00 H+0 HETATM 67 H UNK 0 0.990 2.172 -0.835 0.00 0.00 H+0 HETATM 68 H UNK 0 2.034 1.036 -1.642 0.00 0.00 H+0 HETATM 69 H UNK 0 0.904 -1.415 -1.346 0.00 0.00 H+0 HETATM 70 H UNK 0 0.500 -1.889 0.297 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.187 -1.068 -1.962 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.572 -1.977 -0.533 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.604 1.053 -1.584 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.240 0.287 -2.544 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.018 1.811 -1.725 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.046 -0.357 1.482 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.077 -2.450 0.437 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.615 -1.800 0.828 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.164 -1.690 -1.702 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.422 -2.187 -1.944 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.760 -4.143 -0.668 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.421 -3.694 -0.217 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.737 -4.920 -2.504 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 4 CONECT 3 2 37 38 39 CONECT 4 2 5 29 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 27 44 CONECT 8 7 9 10 23 CONECT 9 8 45 46 47 CONECT 10 8 11 48 49 CONECT 11 10 12 50 51 CONECT 12 11 13 23 52 CONECT 13 12 14 15 53 CONECT 14 13 54 55 56 CONECT 15 13 16 57 58 CONECT 16 15 17 59 60 CONECT 17 16 18 61 CONECT 18 17 19 20 CONECT 19 18 62 63 64 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 65 CONECT 23 12 24 25 8 CONECT 24 23 66 67 68 CONECT 25 23 26 69 70 CONECT 26 25 27 71 72 CONECT 27 26 28 29 7 CONECT 28 27 73 74 75 CONECT 29 27 30 4 76 CONECT 30 29 31 77 78 CONECT 31 30 32 79 80 CONECT 32 31 33 81 82 CONECT 33 32 83 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 22 CONECT 66 24 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 170 0 END SMILES for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H] INCHI for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid)InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33)/b22-11+/t21-,24-,25-,26-,28+,29-,30+/m1/s1 3D Structure for NP0011048 (3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-(propan-2-ylidene)-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)[C@@H]3CCC([C@@H](CCCO)[C@]3(C)CC[C@]12C)=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33)/b22-11+/t21-,24-,25-,26-,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CZJIGFJHVBSALM-CWZIPENLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71511652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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